Data quality metrics extracted from 5b3s.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f417f12345df30b1b334a2b8ca8a127c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
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    "b": 203.303,
    "c": 177.484,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
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    "number_observations_unique": 737777,
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        "value": 0.090
      },
      {
        "type": "R(meas)",
        "value": 0.094
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      {
        "type": "R(pim)",
        "value": 0.028
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      {
        "type": "I/SigI",
        "value": 9.700
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      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.200
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    ]
  },
  "refln_shells": [
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      "quality_factors": [
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          "value": 1.132
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        {
          "type": "R(meas)",
          "value": 1.201
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        {
          "type": "R(pim)",
          "value": 0.397
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
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      ]
    },
    {
      "resolution_limits": [1.710,1.690],
      "number_observations_unique": 18267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.035
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        {
          "type": "R(meas)",
          "value": 1.098
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        {
          "type": "R(pim)",
          "value": 0.363
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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    {
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      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.954
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        {
          "type": "R(meas)",
          "value": 1.012
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        {
          "type": "R(pim)",
          "value": 0.335
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 8.900
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        {
          "type": "CC(1/2)",
          "value": 0.871
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      ]
    },
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      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.899
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        {
          "type": "R(meas)",
          "value": 0.953
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        {
          "type": "R(pim)",
          "value": 0.315
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 9.000
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        {
          "type": "CC(1/2)",
          "value": 0.880
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      ]
    },
    {
      "resolution_limits": [1.760,1.740],
      "number_observations_unique": 18310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.797
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        {
          "type": "R(meas)",
          "value": 0.846
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        {
          "type": "R(pim)",
          "value": 0.279
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 9.000
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        {
          "type": "CC(1/2)",
          "value": 0.906
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      ]
    },
    {
      "resolution_limits": [1.770,1.760],
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      "quality_factors": [
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          "type": "R(merge)",
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        {
          "type": "R(meas)",
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        {
          "type": "R(pim)",
          "value": 0.255
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        {
          "type": "Completeness",
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
          "value": 0.921
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      ]
    },
    {
      "resolution_limits": [1.790,1.770],
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      "quality_factors": [
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        {
          "type": "R(pim)",
          "value": 0.230
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        {
          "type": "Completeness",
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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      "quality_factors": [
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        {
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          "type": "R(pim)",
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        {
          "type": "Completeness",
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        {
          "type": "Redundancy",
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        {
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      "quality_factors": [
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          "type": "R(pim)",
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      ]
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      "quality_factors": [
        {
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        {
          "type": "R(meas)",
          "value": 0.557
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        {
          "type": "R(pim)",
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          "type": "Completeness",
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          "type": "Redundancy",
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          "type": "CC(1/2)",
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      "quality_factors": [
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        {
          "type": "R(meas)",
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        {
          "type": "R(pim)",
          "value": 0.166
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
          "value": 0.961
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    },
    {
      "resolution_limits": [1.890,1.870],
      "number_observations_unique": 18382,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.454
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        {
          "type": "R(meas)",
          "value": 0.482
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        {
          "type": "R(pim)",
          "value": 0.158
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        {
          "type": "Completeness",
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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      "quality_factors": [
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          "type": "R(merge)",
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        {
          "type": "R(meas)",
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        {
          "type": "R(pim)",
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        {
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        {
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        {
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      "quality_factors": [
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          "type": "R(merge)",
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          "type": "R(meas)",
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        {
          "type": "R(pim)",
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          "type": "Completeness",
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          "type": "Redundancy",
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        {
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        {
          "type": "Completeness",
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      "quality_factors": [
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      "quality_factors": [
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        {
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          "type": "Completeness",
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        {
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        {
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          "type": "R(pim)",
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        {
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        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.360],
      "number_observations_unique": 18613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.620],
      "number_observations_unique": 18636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.560,3.980],
      "number_observations_unique": 18707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.750,4.560],
      "number_observations_unique": 18813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [200.000,5.750],
      "number_observations_unique": 18794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 200.000 200.000 1.710
High resolution limit [Å] 1.680 5.750 1.690
R(merge) 0.0900 0.0500 1.0350
R(meas) 0.0940 0.0530 1.0980
R(pim) 0.0280 0.0170 0.3630
CC(1/2) - 0.997 0.863
Completeness [%] 99.9 97.0 100.0
Multiplicity 10.2 11.3 8.9


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
200.000-5.750 0.0500 0.0530 0.0170 0.997 97.0 11.3
5.750-4.560 0.0540 0.0570 0.0160 0.998 99.9 12.2
4.560-3.980 0.0550 0.0580 0.0170 0.998 99.9 12.3
3.980-3.620 0.0660 0.0690 0.0190 0.997 100.0 13.0
3.620-3.360 0.0730 0.0760 0.0210 0.998 100.0 13.3
3.360-3.160 0.0800 0.0830 0.0230 0.997 100.0 13.2
3.160-3.000 0.0920 0.0960 0.0260 0.996 100.0 13.1
3.000-2.870 0.1060 0.1110 0.0300 0.995 100.0 13.0
2.870-2.760 0.1170 0.1210 0.0330 0.995 100.0 12.9
2.760-2.670 0.1140 0.1190 0.0340 0.995 100.0 11.8
2.670-2.580 0.1010 0.1060 0.0330 0.996 100.0 9.9
2.580-2.510 0.1000 0.1050 0.0330 0.996 100.0 9.9
2.510-2.440 0.1040 0.1100 0.0340 0.996 100.0 9.8
2.440-2.380 0.1130 0.1190 0.0370 0.995 100.0 9.8
2.380-2.330 0.1250 0.1320 0.0410 0.995 99.9 9.8
2.330-2.280 0.1390 0.1460 0.0460 0.994 99.9 9.7
2.280-2.230 0.1580 0.1670 0.0530 0.991 99.9 9.7
2.230-2.190 0.1780 0.1880 0.0600 0.990 99.8 9.6
2.190-2.150 0.1970 0.2080 0.0660 0.987 99.8 9.6
2.150-2.120 0.2200 0.2320 0.0740 0.985 99.9 9.5
2.120-2.080 0.2360 0.2490 0.0800 0.984 99.9 9.5
2.080-2.050 0.2490 0.2640 0.0850 0.982 99.9 9.4
2.050-2.020 0.2720 0.2870 0.0930 0.982 100.0 9.4
2.020-1.990 0.2890 0.3060 0.0990 0.981 100.0 9.3
1.990-1.960 0.3160 0.3340 0.1090 0.979 100.0 9.3
1.960-1.940 0.3410 0.3610 0.1180 0.977 100.0 9.3
1.940-1.920 0.3620 0.3830 0.1250 0.974 100.0 9.2
1.920-1.890 0.3970 0.4200 0.1370 0.971 100.0 9.2
1.890-1.870 0.4540 0.4820 0.1580 0.959 100.0 9.2
1.870-1.850 0.4790 0.5080 0.1660 0.961 100.0 9.1
1.850-1.830 0.5250 0.5570 0.1830 0.957 100.0 9.1
1.830-1.810 0.5680 0.6020 0.1980 0.945 100.0 9.1
1.810-1.790 0.6150 0.6520 0.2140 0.941 100.0 9.1
1.790-1.770 0.6580 0.6980 0.2300 0.938 100.0 9.0
1.770-1.760 0.7280 0.7730 0.2550 0.921 100.0 9.0
1.760-1.740 0.7970 0.8460 0.2790 0.906 100.0 9.0
1.740-1.720 0.8990 0.9530 0.3150 0.880 100.0 9.0
1.720-1.710 0.9540 1.0120 0.3350 0.871 100.0 8.9
1.710-1.690 1.0350 1.0980 0.3630 0.863 100.0 8.9
1.690-1.680 1.1320 1.2010 0.3970 0.832 100.0 8.9