Data quality metrics extracted from 8dsr.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": "36b91afc74a7ed43a3916661f8c5d43e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.71,
    "b": 61.43,
    "c": 143.98,
    "alpha": 90.000,
    "beta": 90.769,
    "gamma": 90.000
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.850],
    "number_observations_unique": 22559,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 12.660
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.683
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.920,2.850],
      "number_observations_unique": 1685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "R(meas)",
          "value": 0.656
        },
        {
          "type": "I/SigI",
          "value": 2.110
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.797
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.920],
      "number_observations_unique": 1581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "I/SigI",
          "value": 2.860
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.794
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.090,3.000],
      "number_observations_unique": 1560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 3.180
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.796
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.090],
      "number_observations_unique": 1546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 4.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.809
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.190],
      "number_observations_unique": 1470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 5.510
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.788
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.290],
      "number_observations_unique": 1453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 6.780
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.773
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.410],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 8.110
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.725
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.540],
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 9.000
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.618
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.680],
      "number_observations_unique": 1274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 10.990
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.597
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.840],
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 14.250
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.624
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.250,4.030],
      "number_observations_unique": 1172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 17.850
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.661
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.510,4.250],
      "number_observations_unique": 1108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.600
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.616
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.820,4.510],
      "number_observations_unique": 1046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 23.110
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.611
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.820],
      "number_observations_unique": 970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 24.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.601
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.200],
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 23.800
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.630
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.370,5.700],
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 23.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.619
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.360,6.370],
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 25.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.550
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [9.010,7.360],
      "number_observations_unique": 626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 29.520
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.534
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [12.750,9.010],
      "number_observations_unique": 473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.710
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.431
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50,12.750],
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 30.940
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.119
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.000
High resolution limit [Å] 2.850 12.750 2.920
R(merge) 0.0690 0.0300 0.4000
R(meas) 0.0820 0.0360 0.4670
CC(1/2) 0.998 0.997 0.949
Completeness [%] 99.6 94.4 99.7
Multiplicity 3.7 3.1 3.8


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
50.000-12.750 0.0300 0.0360 0.997 94.4 3.1
12.750-9.010 0.0300 0.0350 0.998 99.4 3.4
9.010-7.360 0.0350 0.0420 0.997 99.5 3.5
7.360-6.370 0.0390 0.0460 0.997 100.0 3.6
6.370-5.700 0.0420 0.0500 0.997 99.9 3.6
5.700-5.200 0.0440 0.0510 0.997 99.8 3.6
5.200-4.820 0.0440 0.0520 0.996 100.0 3.6
4.820-4.510 0.0460 0.0540 0.997 99.8 3.6
4.510-4.250 0.0500 0.0590 0.997 99.6 3.6
4.250-4.030 0.0580 0.0680 0.997 99.9 3.7
4.030-3.840 0.0780 0.0920 0.994 99.4 3.6
3.840-3.680 0.1130 0.1330 0.989 98.7 3.6
3.680-3.540 0.1370 0.1620 0.987 98.7 3.6
3.540-3.410 0.1370 0.1610 0.992 99.8 3.7
3.410-3.290 0.1630 0.1910 0.988 99.9 3.8
3.290-3.190 0.2040 0.2380 0.984 99.7 3.8
3.190-3.090 0.2790 0.3260 0.969 100.0 3.8
3.090-3.000 0.3600 0.4200 0.951 99.9 3.8
3.000-2.920 0.4000 0.4670 0.949 99.7 3.8
2.920-2.850 0.5620 0.6560 0.913 99.8 3.8