Data quality metrics extracted from 6jkp.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": "e6fdc2d6bddf0ed0b6f30b7c1c5536d4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.881,
    "b": 112.317,
    "c": 93.573,
    "alpha": 90.00,
    "beta": 107.53,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations_unique": 27084,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.193
      },
      {
        "type": "R(meas)",
        "value": 0.230
      },
      {
        "type": "R(pim)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,3.000],
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.800
        },
        {
          "type": "R(meas)",
          "value": 1.002
        },
        {
          "type": "R(pim)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.555
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.982
        },
        {
          "type": "R(pim)",
          "value": 0.558
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.493
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 1345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.713
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "R(pim)",
          "value": 0.456
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.673
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 1366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.679
        },
        {
          "type": "R(meas)",
          "value": 0.806
        },
        {
          "type": "R(pim)",
          "value": 0.429
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 1392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.712
        },
        {
          "type": "R(pim)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 1372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 1356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.414
        },
        {
          "type": "R(meas)",
          "value": 0.489
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 1361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "R(pim)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 1380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.350
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 1348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 1380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 1337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 1346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 1377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 1402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 1393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    }
  ]

}
  

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) 0.1930 0.0860 0.8010
R(meas) 0.2300 0.1060 0.9820
R(pim) 0.1240 0.0610 0.5580
CC(1/2) - 0.984 0.493
Completeness [%] 98.2 97.6 97.5
Multiplicity 3.4 3.0 3.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.130 0.0860 0.1060 0.0610 0.984 97.6 3.0
8.130-6.460 0.1040 0.1230 0.0660 0.979 99.8 3.5
6.460-5.640 0.1190 0.1430 0.0790 0.976 92.1 3.1
5.640-5.130 0.1280 0.1540 0.0840 0.973 94.4 3.2
5.130-4.760 0.1360 0.1620 0.0870 0.979 98.2 3.3
4.760-4.480 0.1360 0.1620 0.0860 0.979 98.3 3.4
4.480-4.260 0.1310 0.1550 0.0820 0.985 98.7 3.5
4.260-4.070 0.1710 0.2020 0.1060 0.969 98.6 3.5
4.070-3.910 0.1900 0.2250 0.1190 0.960 99.3 3.5
3.910-3.780 0.2270 0.2670 0.1390 0.954 99.3 3.6
3.780-3.660 0.2680 0.3150 0.1640 0.922 99.2 3.6
3.660-3.560 0.2980 0.3500 0.1830 0.928 99.6 3.6
3.560-3.460 0.3670 0.4320 0.2270 0.868 99.8 3.6
3.460-3.380 0.4140 0.4890 0.2580 0.868 99.8 3.6
3.380-3.300 0.4910 0.5790 0.3040 0.796 99.8 3.6
3.300-3.230 0.6020 0.7120 0.3770 0.703 99.8 3.5
3.230-3.170 0.6790 0.8060 0.4290 0.703 99.6 3.5
3.170-3.110 0.7130 0.8490 0.4560 0.673 99.8 3.4
3.110-3.050 0.8010 0.9820 0.5580 0.493 97.5 3.0
3.050-3.000 0.8000 1.0020 0.5910 0.555 93.3 2.8