Data quality metrics extracted from 8t92.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": "9b4c12091fa3615d679c712b407da8ab",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 62.532,
    "b": 104.128,
    "c": 103.862,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.30],
    "number_observations": 299894,
    "number_observations_unique": 15183,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "R(meas)",
        "value": 0.143
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 8.4
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 19.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.978
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.34,2.30],
      "number_observations_unique": 750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.903
        },
        {
          "type": "R(meas)",
          "value": 0.933
        },
        {
          "type": "R(pim)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 15.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.34],
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.891
        },
        {
          "type": "R(meas)",
          "value": 0.920
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 16.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.38],
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.815
        },
        {
          "type": "R(meas)",
          "value": 0.842
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 16.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.43],
      "number_observations_unique": 731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.802
        },
        {
          "type": "R(meas)",
          "value": 0.822
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 20.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.48],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.705
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.53],
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "R(meas)",
          "value": 0.622
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 23.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.59],
      "number_observations_unique": 769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "R(meas)",
          "value": 0.552
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 24.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.66],
      "number_observations_unique": 739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "R(meas)",
          "value": 0.477
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 24.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.73],
      "number_observations_unique": 758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 23.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.81],
      "number_observations_unique": 773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 23.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.90],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.296
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.00],
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 21.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.12],
      "number_observations_unique": 750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 21.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.26],
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 19.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.44],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 18.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.65],
      "number_observations_unique": 761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 18.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.33,3.93],
      "number_observations_unique": 770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 16.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.95,4.33],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 13.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [6.24,4.95],
      "number_observations_unique": 783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 15.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.24],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 18.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.380
High resolution limit [Å] 2.300 6.240 2.340
R(merge) 0.1380 0.1040 0.8910
R(meas) 0.1430 0.1080 0.9200
R(pim) 0.0340 0.0270 0.2210
CC(1/2) 0.978 0.982 0.869
Completeness [%] 99.2 97.8 99.3
Multiplicity 19.8 18.4 16.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.240 0.1040 0.1080 0.0270 0.982 97.8 18.4
6.240-4.950 0.0840 0.0870 0.0240 0.994 98.9 15.7
4.950-4.330 0.0820 0.0870 0.0260 0.992 96.1 13.4
4.330-3.930 0.0940 0.0980 0.0270 0.993 98.2 16.0
3.930-3.650 0.1070 0.1110 0.0280 0.992 99.0 18.7
3.650-3.440 0.1300 0.1340 0.0320 0.991 98.0 18.2
3.440-3.260 0.1530 0.1580 0.0370 0.988 99.2 19.2
3.260-3.120 0.1850 0.1900 0.0420 0.990 99.9 21.0
3.120-3.000 0.2230 0.2290 0.0500 0.988 99.9 21.6
3.000-2.900 0.2890 0.2960 0.0610 0.985 100.0 23.4
2.900-2.810 0.3180 0.3250 0.0670 0.990 99.9 23.5
2.810-2.730 0.4000 0.4090 0.0840 0.982 99.9 23.7
2.730-2.660 0.4660 0.4770 0.0970 0.983 99.9 24.0
2.660-2.590 0.5400 0.5520 0.1120 0.977 99.9 24.0
2.590-2.530 0.6090 0.6220 0.1270 0.966 99.9 23.4
2.530-2.480 0.6900 0.7050 0.1460 0.963 100.0 22.9
2.480-2.430 0.8020 0.8220 0.1780 0.941 99.9 20.8
2.430-2.380 0.8150 0.8420 0.2050 0.906 99.4 16.0
2.380-2.340 0.8910 0.9200 0.2210 0.869 99.3 16.0
2.340-2.300 0.9030 0.9330 0.2240 0.873 99.2 15.6