Data quality metrics extracted from 4xgh.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": "2cdeca7f85585dd5930837d21099a369",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 120.25,
    "b": 120.25,
    "c": 219.65,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.100],
    "number_observations": 110577,
    "number_observations_unique": 35644,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 18.650
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.150,2.100],
      "number_observations": 8152,
      "number_observations_unique": 2618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "R(meas)",
          "value": 0.681
        },
        {
          "type": "I/SigI",
          "value": 2.440
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 7978,
      "number_observations_unique": 2555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.546
        },
        {
          "type": "I/SigI",
          "value": 2.910
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations": 7711,
      "number_observations_unique": 2469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 3.690
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
      "number_observations": 7597,
      "number_observations_unique": 2428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 4.630
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations": 7223,
      "number_observations_unique": 2313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.470
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations": 7135,
      "number_observations_unique": 2282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 6.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations": 6874,
      "number_observations_unique": 2199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 8.190
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.600],
      "number_observations": 6619,
      "number_observations_unique": 2115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 10.120
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.710],
      "number_observations": 6278,
      "number_observations_unique": 2016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 12.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 6059,
      "number_observations_unique": 1946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 15.790
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 5786,
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 20.420
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 5421,
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 25.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 5070,
      "number_observations_unique": 1647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 32.020
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.550],
      "number_observations": 4704,
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 38.190
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.830],
      "number_observations": 4316,
      "number_observations_unique": 1423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 45.710
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.200],
      "number_observations": 3801,
      "number_observations_unique": 1264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 51.130
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.700],
      "number_observations": 3385,
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 52.370
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 2925,
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 52.580
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [9.390,6.640],
      "number_observations": 2317,
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "R(meas)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 61.350
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,9.390],
      "number_observations": 1226,
      "number_observations_unique": 405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 71.000
        },
        {
          "type": "Completeness",
          "value": 88.600
        }
      ]
    }
  ]

}
  

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


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