Data quality metrics extracted from 4w90.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": "00bd37cde7dbdce5685b43063cc4be83",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 59.280,
    "b": 84.850,
    "c": 230.536,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.118],
    "number_observations": 96691,
    "number_observations_unique": 9322,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "R(meas)",
        "value": 0.140
      },
      {
        "type": "R(pim)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 7.400
      },
      {
        "type": "Completeness",
        "value": 87.000
      },
      {
        "type": "Redundancy",
        "value": 10.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.210,3.160],
      "number_observations_unique": 477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.944
        },
        {
          "type": "R(meas)",
          "value": 0.992
        },
        {
          "type": "R(pim)",
          "value": 0.703
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.459
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.210],
      "number_observations_unique": 471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.857
        },
        {
          "type": "R(meas)",
          "value": 0.899
        },
        {
          "type": "R(pim)",
          "value": 0.557
        },
        {
          "type": "Completeness",
          "value": 87.400
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.270],
      "number_observations_unique": 468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "R(pim)",
          "value": 0.488
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.625
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.340],
      "number_observations_unique": 454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "R(meas)",
          "value": 0.578
        },
        {
          "type": "R(pim)",
          "value": 0.443
        },
        {
          "type": "Completeness",
          "value": 88.300
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.705
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.400],
      "number_observations_unique": 481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "R(meas)",
          "value": 0.472
        },
        {
          "type": "R(pim)",
          "value": 0.346
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.825
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.480],
      "number_observations_unique": 465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.560],
      "number_observations_unique": 455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "R(pim)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.650],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 86.600
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.750],
      "number_observations_unique": 449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.860],
      "number_observations_unique": 481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [4.120,3.980],
      "number_observations_unique": 457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 10.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.120],
      "number_observations_unique": 461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.290],
      "number_observations_unique": 453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 86.900
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.720,4.480],
      "number_observations_unique": 465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.010,4.720],
      "number_observations_unique": 469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.400,5.010],
      "number_observations_unique": 464,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 85.900
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.940,5.400],
      "number_observations_unique": 457,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.800,5.940],
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 84.500
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [8.560,6.800],
      "number_observations_unique": 476,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 83.800
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.560],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 79.800
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "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 3.270
High resolution limit [Å] 3.118 8.560 3.210
R(merge) 0.1330 - 0.8570
R(meas) 0.1400 - 0.8990
R(pim) 0.0550 0.0190 0.5570
CC(1/2) - 0.998 0.605
Completeness [%] 87.0 79.8 87.4
Multiplicity 10.4 9.5 10.3


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.560 - - 0.0190 0.998 79.8 9.5
8.560-6.800 - - 0.0250 0.996 83.8 9.7
6.800-5.940 - - 0.0300 0.996 84.5 10.2
5.940-5.400 - - 0.0330 0.995 85.3 10.4
5.400-5.010 - - 0.0390 0.994 85.9 10.4
5.010-4.720 0.0550 0.0580 0.0490 0.996 86.4 10.5
4.720-4.480 0.0780 0.0820 0.0510 0.990 86.4 10.4
4.480-4.290 0.0910 0.0960 0.0700 0.983 86.9 10.6
4.290-4.120 0.1020 0.1080 0.0900 0.983 86.7 10.5
4.120-3.980 0.1220 0.1280 0.1050 0.967 86.4 10.9
3.980-3.860 0.1510 0.1600 0.1410 0.956 88.7 10.4
3.860-3.750 0.1620 0.1700 0.1700 0.927 88.9 10.5
3.750-3.650 0.2240 0.2350 0.2040 0.921 86.6 10.6
3.650-3.560 0.2860 0.3010 0.2630 0.864 89.6 10.7
3.560-3.480 0.3410 0.3580 0.2920 0.861 89.3 10.4
3.480-3.400 0.4480 0.4720 0.3460 0.825 88.6 10.4
3.400-3.340 0.5500 0.5780 0.4430 0.705 88.3 10.7
3.340-3.270 0.6580 0.6920 0.4880 0.625 90.2 10.4
3.270-3.210 0.8570 0.8990 0.5570 0.605 87.4 10.3
3.210-3.160 0.9440 0.9920 0.7030 0.459 91.9 10.3