Data quality metrics extracted from 6wrb.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": "c835bdce81de5a1a7a022d4941bd652e",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 67.918,
    "b": 67.918,
    "c": 59.511,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.148],
    "number_observations_unique": 2891,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.149
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 12.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.150],
      "number_observations_unique": 120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "R(meas)",
          "value": 0.678
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 82.800
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.882
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.406
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.260],
      "number_observations_unique": 137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.761
        },
        {
          "type": "R(meas)",
          "value": 0.803
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.330],
      "number_observations_unique": 137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.615
        },
        {
          "type": "R(meas)",
          "value": 0.645
        },
        {
          "type": "R(pim)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.390],
      "number_observations_unique": 144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.853
        },
        {
          "type": "R(meas)",
          "value": 0.895
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.842
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.470],
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "R(meas)",
          "value": 0.732
        },
        {
          "type": "R(pim)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.550],
      "number_observations_unique": 143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.865
        },
        {
          "type": "R(meas)",
          "value": 0.902
        },
        {
          "type": "R(pim)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.640],
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.857
        },
        {
          "type": "R(meas)",
          "value": 0.892
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.730],
      "number_observations_unique": 139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.807
        },
        {
          "type": "R(meas)",
          "value": 0.837
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.840],
      "number_observations_unique": 152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.822
        },
        {
          "type": "R(meas)",
          "value": 0.854
        },
        {
          "type": "R(pim)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.970],
      "number_observations_unique": 136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(meas)",
          "value": 0.653
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.110],
      "number_observations_unique": 165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.270],
      "number_observations_unique": 130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.470],
      "number_observations_unique": 152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.392
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.700],
      "number_observations_unique": 150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.000],
      "number_observations_unique": 144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.380],
      "number_observations_unique": 153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.930],
      "number_observations_unique": 153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.780],
      "number_observations_unique": 157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.540],
      "number_observations_unique": 165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.260
High resolution limit [Å] 3.148 8.540 3.200
R(merge) 0.1490 0.0350 0.3850
R(meas) 0.1560 0.0370 0.4060
R(pim) 0.0440 0.0120 0.1210
CC(1/2) - 0.997 0.968
Completeness [%] 98.0 97.1 88.4
Multiplicity 12.3 11.7 8.1


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.540 0.0350 0.0370 0.0120 0.997 97.1 11.7
8.540-6.780 0.0410 0.0430 0.0120 1.000 100.0 13.0
6.780-5.930 0.0880 0.0910 0.0240 0.998 100.0 13.7
5.930-5.380 0.0840 0.0880 0.0230 0.999 100.0 13.7
5.380-5.000 0.1280 0.1320 0.0350 0.997 100.0 14.0
5.000-4.700 0.2400 0.2490 0.0660 0.992 100.0 13.9
4.700-4.470 0.3780 0.3920 0.1030 0.982 100.0 13.9
4.470-4.270 0.3790 0.3930 0.1020 0.962 100.0 14.4
4.270-4.110 0.4950 0.5140 0.1370 0.967 100.0 13.5
4.110-3.970 0.6310 0.6530 0.1690 0.957 100.0 14.6
3.970-3.840 0.8220 0.8540 0.2290 0.895 100.0 13.6
3.840-3.730 0.8070 0.8370 0.2210 0.915 100.0 13.7
3.730-3.640 0.8570 0.8920 0.2420 0.817 100.0 12.7
3.640-3.550 0.8650 0.9020 0.2480 0.861 100.0 12.3
3.550-3.470 0.7030 0.7320 0.2020 0.913 98.6 11.6
3.470-3.390 0.8530 0.8950 0.2620 0.842 100.0 10.3
3.390-3.330 0.6150 0.6450 0.1850 0.933 97.2 10.1
3.330-3.260 0.7610 0.8030 0.2430 0.860 96.5 8.3
3.260-3.200 0.3850 0.4060 0.1210 0.968 88.4 8.1
3.200-3.150 0.6410 0.6780 0.2090 0.882 82.8 7.3