Data quality metrics extracted from 7m5b.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": "23e56aeeccac8b4702bf8315529c129d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.190,
    "b": 83.176,
    "c": 110.030,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.850],
    "number_observations": 222410,
    "number_observations_unique": 39200,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "R(meas)",
        "value": 0.041
      },
      {
        "type": "R(pim)",
        "value": 0.016
      },
      {
        "type": "I/SigI",
        "value": 14.300
      },
      {
        "type": "Completeness",
        "value": 96.500
      },
      {
        "type": "Redundancy",
        "value": 5.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.863
        },
        {
          "type": "R(meas)",
          "value": 0.973
        },
        {
          "type": "R(pim)",
          "value": 0.437
        },
        {
          "type": "Completeness",
          "value": 85.200
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.675
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 1851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.828
        },
        {
          "type": "R(meas)",
          "value": 0.927
        },
        {
          "type": "R(pim)",
          "value": 0.404
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.696
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.920],
      "number_observations_unique": 1880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.776
        },
        {
          "type": "R(meas)",
          "value": 0.862
        },
        {
          "type": "R(pim)",
          "value": 0.365
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.698
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 1972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "R(meas)",
          "value": 0.656
        },
        {
          "type": "R(pim)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.848
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 1949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "R(pim)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "number_observations_unique": 1949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations_unique": 1955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations_unique": 1964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations_unique": 1996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.510],
      "number_observations_unique": 2001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations_unique": 2003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.760],
      "number_observations_unique": 2012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.940],
      "number_observations_unique": 1875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.160],
      "number_observations_unique": 2031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.480],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.990],
      "number_observations_unique": 2090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.020],
      "number_observations_unique": 2061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.018
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.920
High resolution limit [Å] 1.850 5.020 1.880
R(merge) 0.0370 0.0160 0.8280
R(meas) 0.0410 0.0180 0.9270
R(pim) 0.0160 0.0070 0.4040
CC(1/2) - 0.999 0.696
Completeness [%] 96.5 93.0 92.3
Multiplicity 5.7 5.6 4.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.020 0.0160 0.0180 0.0070 0.999 93.0 5.6
5.020-3.990 0.0190 0.0210 0.0080 0.999 99.4 6.0
3.990-3.480 0.0230 0.0250 0.0100 0.998 99.8 6.2
3.480-3.160 0.0280 0.0310 0.0120 0.998 98.7 6.1
3.160-2.940 0.0330 0.0370 0.0150 0.997 91.5 5.4
2.940-2.760 0.0440 0.0480 0.0190 0.996 99.1 5.7
2.760-2.630 0.0580 0.0630 0.0250 0.996 99.0 5.9
2.630-2.510 0.0780 0.0850 0.0330 0.994 98.8 6.1
2.510-2.410 0.1020 0.1110 0.0440 0.991 99.8 6.2
2.410-2.330 0.1300 0.1410 0.0550 0.986 98.7 6.3
2.330-2.260 0.1610 0.1760 0.0690 0.984 98.4 6.2
2.260-2.190 0.2030 0.2230 0.0900 0.967 97.8 5.9
2.190-2.140 0.2120 0.2360 0.0990 0.964 92.7 5.3
2.140-2.080 0.2820 0.3120 0.1300 0.946 97.4 5.6
2.080-2.040 0.3780 0.4170 0.1720 0.933 98.8 5.7
2.040-1.990 0.4730 0.5200 0.2120 0.908 97.2 5.7
1.990-1.950 0.5930 0.6560 0.2740 0.848 98.4 5.4
1.950-1.920 0.7760 0.8620 0.3650 0.698 94.2 5.0
1.920-1.880 0.8280 0.9270 0.4040 0.696 92.3 4.6
1.880-1.850 0.8630 0.9730 0.4370 0.675 85.2 4.2