Data quality metrics extracted from 7l79.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": "0a15b334fb95f799f1aa0ac1b9952f6b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 62.792,
    "b": 135.950,
    "c": 136.908,
    "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": 104728,
    "number_observations_unique": 28072,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.206
      },
      {
        "type": "R(meas)",
        "value": 0.241
      },
      {
        "type": "R(pim)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 4.200
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.796
        },
        {
          "type": "R(meas)",
          "value": 0.948
        },
        {
          "type": "R(pim)",
          "value": 0.508
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 1384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.743
        },
        {
          "type": "R(meas)",
          "value": 0.880
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 1370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.721
        },
        {
          "type": "R(meas)",
          "value": 0.851
        },
        {
          "type": "R(pim)",
          "value": 0.447
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 1360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "R(pim)",
          "value": 0.382
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 1428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "R(meas)",
          "value": 0.691
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 1348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "R(meas)",
          "value": 0.607
        },
        {
          "type": "R(pim)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 1388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "R(pim)",
          "value": 0.283
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 1376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.453
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 1391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.415
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 1383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 1420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "R(meas)",
          "value": 0.334
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 1394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "R(pim)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 1416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 1403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 1443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 1482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 1527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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) 0.2060 0.0870 0.7430
R(meas) 0.2410 0.1030 0.8800
R(pim) 0.1240 0.0550 0.4660
CC(1/2) - 0.991 0.714
Completeness [%] 98.5 97.3 98.1
Multiplicity 3.7 3.3 3.4


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 0.0870 0.1030 0.0550 0.991 97.3 3.3
7.590-6.030 0.1350 0.1580 0.0810 0.981 99.0 3.7
6.030-5.270 0.1430 0.1690 0.0880 0.977 99.0 3.8
5.270-4.790 0.1310 0.1550 0.0800 0.985 98.5 3.7
4.790-4.440 0.1360 0.1600 0.0830 0.981 98.6 3.7
4.440-4.180 0.1580 0.1850 0.0950 0.977 98.9 3.8
4.180-3.970 0.1910 0.2230 0.1140 0.971 99.0 3.9
3.970-3.800 0.2290 0.2660 0.1340 0.966 98.3 3.9
3.800-3.650 0.2530 0.2930 0.1480 0.957 99.0 3.9
3.650-3.530 0.2880 0.3340 0.1680 0.949 98.4 3.9
3.530-3.420 0.3080 0.3570 0.1790 0.944 98.8 3.9
3.420-3.320 0.3590 0.4150 0.2080 0.930 98.4 4.0
3.320-3.230 0.3920 0.4530 0.2260 0.918 98.6 3.9
3.230-3.150 0.4850 0.5630 0.2830 0.851 98.6 3.9
3.150-3.080 0.5210 0.6070 0.3070 0.866 98.5 3.8
3.080-3.020 0.5910 0.6910 0.3540 0.796 98.2 3.7
3.020-2.960 0.6300 0.7390 0.3820 0.770 98.5 3.6
2.960-2.900 0.7210 0.8510 0.4470 0.707 97.9 3.5
2.900-2.850 0.7430 0.8800 0.4660 0.714 98.1 3.4
2.850-2.800 0.7960 0.9480 0.5080 0.668 98.0 3.3