Data quality metrics extracted from 6pkd.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": "783878ded1dc7c6ab8d7e774b691d000",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.547,
    "b": 47.342,
    "c": 97.076,
    "alpha": 90.000,
    "beta": 100.196,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations": 137258,
    "number_observations_unique": 33873,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.144
      },
      {
        "type": "R(meas)",
        "value": 0.166
      },
      {
        "type": "R(pim)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 6.400
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 1688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "R(meas)",
          "value": 0.584
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 1612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.515
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 1638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.506
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.478
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 1658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "R(meas)",
          "value": 0.425
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.828
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "R(meas)",
          "value": 0.424
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 1697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 1699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "R(pim)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.909
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 1691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "R(meas)",
          "value": 0.300
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 1727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 1732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.970
High resolution limit [Å] 1.900 5.160 1.930
R(merge) 0.1440 0.0750 0.4420
R(meas) 0.1660 0.0870 0.5150
R(pim) 0.0810 0.0430 0.2580
CC(1/2) - 0.993 0.793
Completeness [%] 98.6 98.5 97.1
Multiplicity 4.1 4.0 3.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.160 0.0750 0.0870 0.0430 0.993 98.5 4.0
5.160-4.090 0.0750 0.0860 0.0420 0.991 99.1 4.1
4.090-3.580 0.0940 0.1070 0.0500 0.988 99.4 4.4
3.580-3.250 0.1120 0.1270 0.0590 0.981 99.4 4.6
3.250-3.020 0.1350 0.1550 0.0740 0.977 99.0 4.2
3.020-2.840 0.1550 0.1810 0.0910 0.965 98.2 3.8
2.840-2.700 0.1920 0.2210 0.1070 0.943 99.6 4.2
2.700-2.580 0.2320 0.2660 0.1280 0.938 99.3 4.3
2.580-2.480 0.2620 0.3000 0.1430 0.919 99.6 4.3
2.480-2.390 0.2830 0.3240 0.1540 0.909 99.5 4.4
2.390-2.320 0.2770 0.3180 0.1530 0.904 99.6 4.3
2.320-2.250 0.3000 0.3440 0.1660 0.892 99.6 4.3
2.250-2.190 0.3130 0.3590 0.1730 0.875 99.2 4.4
2.190-2.140 0.3660 0.4240 0.2100 0.829 98.9 4.0
2.140-2.090 0.3620 0.4250 0.2180 0.828 97.4 3.7
2.090-2.050 0.4210 0.4990 0.2620 0.751 97.6 3.5
2.050-2.010 0.4060 0.4780 0.2460 0.784 97.9 3.6
2.010-1.970 0.4300 0.5060 0.2610 0.752 97.4 3.6
1.970-1.930 0.4420 0.5150 0.2580 0.793 97.1 3.6
1.930-1.900 0.4960 0.5840 0.3010 0.666 96.6 3.5