Data quality metrics extracted from 8jko.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": "12cd89d1f523e2787afdf80c5a9b70bd",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 116.766,
    "b": 116.766,
    "c": 153.008,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97520],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.95],
    "number_observations": 522535,
    "number_observations_unique": 26068,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.177
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 2.9
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 20.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.933
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.95],
      "number_observations_unique": 1288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.053
        },
        {
          "type": "R(meas)",
          "value": 2.105
        },
        {
          "type": "R(pim)",
          "value": 0.464
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    },
    {
      "resolution_limits": [3.06,3.00],
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.435
        },
        {
          "type": "R(meas)",
          "value": 1.473
        },
        {
          "type": "R(pim)",
          "value": 0.329
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.820
        }
      ]
    },
    {
      "resolution_limits": [3.11,3.06],
      "number_observations_unique": 1268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.966
        },
        {
          "type": "R(meas)",
          "value": 0.993
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.18,3.11],
      "number_observations_unique": 1280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.659
        },
        {
          "type": "R(meas)",
          "value": 0.676
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.18],
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.540
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.25],
      "number_observations_unique": 1287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.540
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.41,3.32],
      "number_observations_unique": 1255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.462
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.41],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.60,3.50],
      "number_observations_unique": 1279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.60],
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.85,3.72],
      "number_observations_unique": 1287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.85],
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.19,4.00],
      "number_observations_unique": 1300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.41,4.19],
      "number_observations_unique": 1296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.68,4.41],
      "number_observations_unique": 1319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.04,4.68],
      "number_observations_unique": 1298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.55,5.04],
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.35,5.55],
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [8.00,6.35],
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.00],
      "number_observations_unique": 1421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 17.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.060
High resolution limit [Å] 2.950 8.000 3.000
R(merge) 0.1770 0.1050 1.4350
R(meas) 0.1820 0.1080 1.4730
R(pim) 0.0410 0.0260 0.3290
CC(1/2) 0.933 0.998 0.820
Completeness [%] 100.0 100.0 100.0
Multiplicity 20.0 17.9 20.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.000 0.1050 0.1080 0.0260 0.998 100.0 17.9
8.000-6.350 0.1110 0.1140 0.0250 0.995 100.0 20.2
6.350-5.550 0.1210 0.1240 0.0280 0.994 100.0 19.3
5.550-5.040 0.1290 0.1320 0.0300 0.995 100.0 19.4
5.040-4.680 0.1350 0.1380 0.0310 0.995 100.0 20.1
4.680-4.410 0.1540 0.1570 0.0340 0.994 100.0 20.7
4.410-4.190 0.1660 0.1700 0.0370 0.994 100.0 20.9
4.190-4.000 0.1830 0.1880 0.0430 0.991 100.0 19.4
4.000-3.850 0.2110 0.2170 0.0480 0.993 100.0 20.3
3.850-3.720 0.2480 0.2540 0.0560 0.986 100.0 20.7
3.720-3.600 0.2840 0.2920 0.0660 0.983 100.0 19.2
3.600-3.500 0.3360 0.3440 0.0760 0.982 100.0 20.1
3.500-3.410 0.3780 0.3870 0.0850 0.981 100.0 20.6
3.410-3.320 0.4500 0.4620 0.1010 0.980 100.0 20.5
3.320-3.250 0.5270 0.5400 0.1180 0.974 100.0 20.8
3.250-3.180 0.5270 0.5400 0.1180 0.983 100.0 20.9
3.180-3.110 0.6590 0.6760 0.1480 0.975 100.0 20.6
3.110-3.060 0.9660 0.9930 0.2260 0.903 100.0 19.1
3.060-3.000 1.4350 1.4730 0.3290 0.820 100.0 20.0
3.000-2.950 2.0530 2.1050 0.4640 0.578 100.0 20.4