Data quality metrics extracted from 8is0.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": "3a312d854793dc1dd6517862c8697b0d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 107.518,
    "b": 173.275,
    "c": 82.858,
    "alpha": 90.00,
    "beta": 125.51,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.00],
    "number_observations": 164337,
    "number_observations_unique": 23776,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.186
      },
      {
        "type": "R(meas)",
        "value": 0.201
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 3.6
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.912
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.05,3.00],
      "number_observations_unique": 1192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.390
        },
        {
          "type": "R(meas)",
          "value": 1.502
        },
        {
          "type": "R(pim)",
          "value": 0.564
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [3.11,3.05],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.209
        },
        {
          "type": "R(meas)",
          "value": 1.308
        },
        {
          "type": "R(pim)",
          "value": 0.495
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.757
        }
      ]
    },
    {
      "resolution_limits": [3.17,3.11],
      "number_observations_unique": 1199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.977
        },
        {
          "type": "R(meas)",
          "value": 1.057
        },
        {
          "type": "R(pim)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.778
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.17],
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "R(meas)",
          "value": 0.793
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [3.30,3.23],
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.643
        },
        {
          "type": "R(meas)",
          "value": 0.697
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.30],
      "number_observations_unique": 1179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "R(meas)",
          "value": 0.722
        },
        {
          "type": "R(pim)",
          "value": 0.275
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.882
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.38],
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "R(pim)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.56,3.46],
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.56],
      "number_observations_unique": 1171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.66],
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.91,3.78],
      "number_observations_unique": 1201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [4.07,3.91],
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 95.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.26,4.07],
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 5.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.26],
      "number_observations_unique": 1199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.76,4.48],
      "number_observations_unique": 1211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [5.13,4.76],
      "number_observations_unique": 1189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [5.64,5.13],
      "number_observations_unique": 1189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [6.46,5.64],
      "number_observations_unique": 1212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [8.13,6.46],
      "number_observations_unique": 1210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.13],
      "number_observations_unique": 1227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.110
High resolution limit [Å] 3.000 8.130 3.050
R(merge) 0.1860 0.1480 1.2090
R(meas) 0.2010 0.1590 1.3080
R(pim) 0.0750 0.0580 0.4950
CC(1/2) 0.912 0.905 0.757
Completeness [%] 99.2 100.0 100.0
Multiplicity 6.9 7.5 6.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.130 0.1480 0.1590 0.0580 0.905 100.0 7.5
8.130-6.460 0.0940 0.1000 0.0360 0.965 100.0 7.7
6.460-5.640 0.1020 0.1100 0.0390 0.975 100.0 7.7
5.640-5.130 0.1020 0.1100 0.0390 0.992 100.0 7.7
5.130-4.760 0.1190 0.1270 0.0460 0.974 100.0 7.7
4.760-4.480 0.1210 0.1290 0.0460 0.985 100.0 7.8
4.480-4.260 0.1380 0.1480 0.0550 0.986 100.0 7.2
4.260-4.070 0.1390 0.1520 0.0610 0.979 98.2 5.8
4.070-3.910 0.1590 0.1750 0.0720 0.987 95.0 5.5
3.910-3.780 0.2390 0.2610 0.1040 0.973 98.0 6.0
3.780-3.660 0.2790 0.3030 0.1170 0.971 97.8 6.4
3.660-3.560 0.3210 0.3480 0.1330 0.955 98.2 6.6
3.560-3.460 0.3560 0.3860 0.1470 0.956 99.2 6.7
3.460-3.380 0.4650 0.5040 0.1930 0.943 99.5 6.7
3.380-3.300 0.6660 0.7220 0.2750 0.882 99.5 6.7
3.300-3.230 0.6430 0.6970 0.2660 0.912 99.5 6.8
3.230-3.170 0.7330 0.7930 0.3010 0.885 99.9 6.8
3.170-3.110 0.9770 1.0570 0.4000 0.778 99.8 6.9
3.110-3.050 1.2090 1.3080 0.4950 0.757 100.0 6.9
3.050-3.000 1.3900 1.5020 0.5640 0.687 99.9 6.9