Data quality metrics extracted from 4weq.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": "61d710dfd1913e9a45c52d1810dd8121",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 108.153,
    "b": 108.153,
    "c": 80.657,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97912],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations": 452447,
    "number_observations_unique": 37017,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 12.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 1828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.846
        },
        {
          "type": "R(meas)",
          "value": 0.883
        },
        {
          "type": "R(pim)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 1802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 1837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 1835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 1831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 1823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 1832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 1813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 1848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 1883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 1878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "number_observations_unique": 1976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.070
High resolution limit [Å] 2.000 5.430 2.030
R(merge) 0.0690 0.0420 0.7030
R(meas) 0.0720 0.0450 0.7330
R(pim) 0.0210 0.0130 0.2090
CC(1/2) - 0.998 0.953
Completeness [%] 100.0 99.6 100.0
Multiplicity 12.2 11.5 12.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.430 0.0420 0.0450 0.0130 0.998 99.6 11.5
5.430-4.310 0.0420 0.0440 0.0130 0.999 100.0 11.9
4.310-3.760 0.0450 0.0470 0.0140 0.999 100.0 11.8
3.760-3.420 0.0530 0.0560 0.0160 0.999 100.0 12.1
3.420-3.170 0.0670 0.0700 0.0200 0.998 100.0 12.2
3.170-2.990 0.0730 0.0770 0.0220 0.999 100.0 12.2
2.990-2.840 0.0880 0.0920 0.0260 0.998 100.0 12.3
2.840-2.710 0.1070 0.1120 0.0320 0.997 100.0 12.3
2.710-2.610 0.1330 0.1390 0.0390 0.997 100.0 12.4
2.610-2.520 0.1540 0.1600 0.0450 0.995 100.0 12.4
2.520-2.440 0.1900 0.1990 0.0560 0.994 100.0 12.4
2.440-2.370 0.2250 0.2340 0.0670 0.992 100.0 12.4
2.370-2.310 0.2550 0.2660 0.0750 0.990 100.0 12.4
2.310-2.250 0.3100 0.3240 0.0920 0.986 100.0 12.4
2.250-2.200 0.3420 0.3570 0.1020 0.992 100.0 12.3
2.200-2.150 0.3990 0.4170 0.1190 0.984 100.0 12.3
2.150-2.110 0.4670 0.4880 0.1390 0.977 100.0 12.4
2.110-2.070 0.5730 0.5980 0.1700 0.963 100.0 12.3
2.070-2.030 0.7030 0.7330 0.2090 0.953 100.0 12.2
2.030-2.000 0.8460 0.8830 0.2520 0.920 100.0 12.2