Data quality metrics extracted from 5s58.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": "9c2e389dd29139d17566fef3ccb68461",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 104.28,
    "b": 157.51,
    "c": 179.79,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.140,2.300],
    "number_observations": 895400,
    "number_observations_unique": 131637,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 11.350
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.802
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.360,2.300],
      "number_observations": 68174,
      "number_observations_unique": 9651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.495
        },
        {
          "type": "R(meas)",
          "value": 2.692
        },
        {
          "type": "I/SigI",
          "value": 0.740
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.064
        },
        {
          "type": "CC(1/2)",
          "value": 0.345
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.360],
      "number_observations": 65815,
      "number_observations_unique": 9381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.950
        },
        {
          "type": "R(meas)",
          "value": 2.105
        },
        {
          "type": "I/SigI",
          "value": 0.970
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.016
        },
        {
          "type": "CC(1/2)",
          "value": 0.465
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations": 63422,
      "number_observations_unique": 9143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.541
        },
        {
          "type": "R(meas)",
          "value": 1.665
        },
        {
          "type": "I/SigI",
          "value": 1.230
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.937
        },
        {
          "type": "CC(1/2)",
          "value": 0.561
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.490],
      "number_observations": 60544,
      "number_observations_unique": 8867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.214
        },
        {
          "type": "R(meas)",
          "value": 1.313
        },
        {
          "type": "I/SigI",
          "value": 1.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.828
        },
        {
          "type": "CC(1/2)",
          "value": 0.653
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.570],
      "number_observations": 56057,
      "number_observations_unique": 8624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.984
        },
        {
          "type": "R(meas)",
          "value": 1.070
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.716
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.660],
      "number_observations": 55042,
      "number_observations_unique": 8347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.776
        },
        {
          "type": "R(meas)",
          "value": 0.842
        },
        {
          "type": "I/SigI",
          "value": 2.430
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.594
        },
        {
          "type": "CC(1/2)",
          "value": 0.789
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 55865,
      "number_observations_unique": 8035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.579
        },
        {
          "type": "R(meas)",
          "value": 0.626
        },
        {
          "type": "I/SigI",
          "value": 3.330
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.953
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.850],
      "number_observations": 55015,
      "number_observations_unique": 7803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 4.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.050
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.970],
      "number_observations": 52066,
      "number_observations_unique": 7456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 6.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.983
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.100],
      "number_observations": 49245,
      "number_observations_unique": 7115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 8.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.921
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.250],
      "number_observations": 44784,
      "number_observations_unique": 6784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 11.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.601
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.430],
      "number_observations": 41752,
      "number_observations_unique": 6458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 15.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.465
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.640],
      "number_observations": 42168,
      "number_observations_unique": 6048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 20.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.972
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.890],
      "number_observations": 39380,
      "number_observations_unique": 5675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 25.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.939
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.200],
      "number_observations": 35622,
      "number_observations_unique": 5242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 30.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.795
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.600],
      "number_observations": 29735,
      "number_observations_unique": 4721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 32.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.298
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.940,5.140],
      "number_observations": 28079,
      "number_observations_unique": 4237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 31.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.627
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.270,5.940],
      "number_observations": 24668,
      "number_observations_unique": 3595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 34.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.862
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [10.290,7.270],
      "number_observations": 17569,
      "number_observations_unique": 2811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 48.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.250
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [72.140,10.290],
      "number_observations": 10398,
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 60.380
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.325
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 72.140 72.140 2.420
High resolution limit [Å] 2.300 10.290 2.360
R(merge) 0.1060 0.0230 1.9500
R(meas) 0.1150 0.0250 2.1050
CC(1/2) 0.999 0.999 0.465
Completeness [%] 99.9 99.4 99.7
Multiplicity 6.8 6.3 7.0


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
72.140-10.290 0.0230 0.0250 0.999 99.4 6.3
10.290-7.270 0.0270 0.0290 0.999 99.9 6.3
7.270-5.940 0.0430 0.0470 0.999 100.0 6.9
5.940-5.140 0.0470 0.0510 0.998 100.0 6.6
5.140-4.600 0.0430 0.0470 0.999 99.9 6.3
4.600-4.200 0.0490 0.0530 0.998 100.0 6.8
4.200-3.890 0.0620 0.0670 0.998 100.0 6.9
3.890-3.640 0.0800 0.0860 0.997 100.0 7.0
3.640-3.430 0.1060 0.1160 0.994 99.9 6.5
3.430-3.250 0.1500 0.1620 0.989 100.0 6.6
3.250-3.100 0.2110 0.2280 0.981 100.0 6.9
3.100-2.970 0.2890 0.3120 0.965 100.0 7.0
2.970-2.850 0.4240 0.4580 0.930 99.9 8.1
2.850-2.750 0.5790 0.6260 0.884 99.9 7.0
2.750-2.660 0.7760 0.8420 0.789 100.0 6.6
2.660-2.570 0.9840 1.0700 0.716 99.9 6.5
2.570-2.490 1.2140 1.3130 0.653 99.9 6.8
2.490-2.420 1.5410 1.6650 0.561 99.8 6.9
2.420-2.360 1.9500 2.1050 0.465 99.7 7.0
2.360-2.300 2.4950 2.6920 0.345 99.8 8.1