Data quality metrics extracted from 4xox.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": "d6a38401018365e54b0851bceafc72ed",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.756,
    "b": 88.654,
    "c": 167.258,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.000,2.000],
    "number_observations": 254989,
    "number_observations_unique": 51875,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "R(pim)",
        "value": 0.024
      },
      {
        "type": "I/SigI",
        "value": 16.300
      },
      {
        "type": "Completeness",
        "value": 94.300
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 79.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 2274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 83.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 2314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 85.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 2378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 2419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 89.100
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 2457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 2493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 2620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 2619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 2677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 2688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 2713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 2735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 2742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 2773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 2772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.760],
      "number_observations_unique": 2793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.410,4.300],
      "number_observations_unique": 2850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [27.000,5.410],
      "number_observations_unique": 2907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 27.000 27.000 2.070
High resolution limit [Å] 2.000 5.410 2.030
R(merge) 0.0500 0.0340 0.1280
R(meas) 0.0550 0.0390 0.1450
R(pim) 0.0240 0.0170 0.0680
CC(1/2) - 0.993 0.966
Completeness [%] 94.3 97.5 83.0
Multiplicity 4.9 5.2 3.5


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
27.000-5.410 0.0340 0.0390 0.0170 0.993 97.5 5.2
5.410-4.300 0.0320 0.0360 0.0150 0.995 100.0 5.7
4.300-3.760 0.0350 0.0380 0.0160 0.994 99.9 5.8
3.760-3.420 0.0390 0.0430 0.0180 0.992 100.0 5.8
3.420-3.170 0.0430 0.0470 0.0200 0.988 99.9 5.6
3.170-2.990 0.0480 0.0530 0.0230 0.987 99.7 5.5
2.990-2.840 0.0520 0.0580 0.0250 0.985 99.5 5.4
2.840-2.710 0.0660 0.0740 0.0330 0.980 99.3 5.2
2.710-2.610 0.0700 0.0780 0.0340 0.982 98.2 5.2
2.610-2.520 0.0760 0.0850 0.0370 0.977 97.4 5.0
2.520-2.440 0.0830 0.0930 0.0410 0.980 96.3 4.9
2.440-2.370 0.0860 0.0970 0.0420 0.978 96.6 4.8
2.370-2.310 0.0910 0.1020 0.0440 0.975 92.4 4.7
2.310-2.250 0.0980 0.1090 0.0460 0.969 92.3 4.7
2.250-2.200 0.1080 0.1200 0.0510 0.972 90.3 4.5
2.200-2.150 0.1170 0.1290 0.0540 0.975 89.1 4.5
2.150-2.110 0.1210 0.1340 0.0570 0.976 88.0 4.3
2.110-2.070 0.1220 0.1370 0.0610 0.975 85.7 3.9
2.070-2.030 0.1280 0.1450 0.0680 0.966 83.0 3.5
2.030-2.000 0.1340 0.1550 0.0770 0.970 79.0 3.1