Data quality metrics extracted from 7bwk.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": "4d5e9d044fdeaf4fb9bdcb21c7ea6d23",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 188.992,
    "b": 188.992,
    "c": 170.252,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 1165282,
    "number_observations_unique": 75746,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 4.300
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 15.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 3721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.331
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.557
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 3718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.328
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 8.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.672
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 3724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 3720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 3718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 3745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 3726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 3743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 3765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 3773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 15.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 3740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 16.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 3770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 16.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 3796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 16.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 3788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 17.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 3795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 21.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 3828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 21.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 3851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 19.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 3907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 18.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 4102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 23.200
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.900
High resolution limit [Å] 2.800 7.590 2.850
R(merge) 0.1060 0.0390 0.3110
R(meas) 0.1090 0.0400 0.3280
R(pim) 0.0260 0.0080 0.1010
CC(1/2) - 1.000 0.672
Completeness [%] 99.5 99.5 99.3
Multiplicity 15.4 23.2 8.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.590 0.0390 0.0400 0.0080 1.000 99.5 23.2
7.590-6.030 0.0720 0.0740 0.0160 0.999 99.6 18.8
6.030-5.270 0.0860 0.0880 0.0190 0.999 99.6 19.9
5.270-4.790 0.0820 0.0840 0.0170 0.999 99.7 21.1
4.790-4.440 0.0800 0.0820 0.0170 0.999 99.8 21.4
4.440-4.180 0.0860 0.0880 0.0180 0.999 99.9 20.8
4.180-3.970 0.1000 0.1030 0.0230 0.997 99.7 17.9
3.970-3.800 0.1170 0.1210 0.0280 0.996 99.7 16.0
3.800-3.650 0.1310 0.1350 0.0310 0.995 99.6 16.5
3.650-3.530 0.1520 0.1560 0.0360 0.993 99.6 16.4
3.530-3.420 0.1750 0.1800 0.0430 0.989 99.7 15.4
3.420-3.320 0.2000 0.2070 0.0500 0.980 99.7 14.6
3.320-3.230 0.2180 0.2260 0.0560 0.969 99.6 13.4
3.230-3.150 0.2450 0.2540 0.0660 0.949 99.7 12.5
3.150-3.080 0.2640 0.2750 0.0740 0.916 99.4 11.6
3.080-3.020 0.2780 0.2900 0.0810 0.872 99.2 10.7
3.020-2.960 0.2930 0.3070 0.0890 0.804 99.4 10.0
2.960-2.900 0.3030 0.3190 0.0960 0.729 99.0 9.3
2.900-2.850 0.3110 0.3280 0.1010 0.672 99.3 8.8
2.850-2.800 0.3110 0.3310 0.1090 0.557 98.7 7.7