Data quality metrics extracted from 4qmd.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": "73347a60c0baacfec0ca198f6099e867",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.48,
    "b": 68.95,
    "c": 112.20,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54170],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.9740,1.600],
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 27.900
      },
      {
        "type": "Completeness",
        "value": 92.900
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.700,1.600],
      "number_observations": 19433,
      "number_observations_unique": 9413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 2.090
        },
        {
          "type": "Completeness",
          "value": 67.200
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.700],
      "number_observations": 46926,
      "number_observations_unique": 11000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 4.310
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.810],
      "number_observations": 61535,
      "number_observations_unique": 11992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 7.370
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.960],
      "number_observations": 62125,
      "number_observations_unique": 10583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 13.050
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.140],
      "number_observations": 75460,
      "number_observations_unique": 9915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 24.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.390],
      "number_observations": 78940,
      "number_observations_unique": 8652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 35.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.360,2.750],
      "number_observations": 88525,
      "number_observations_unique": 7475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 55.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.680,3.360],
      "number_observations": 68226,
      "number_observations_unique": 5740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 95.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    }
  ]

}
  

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


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