Data quality metrics extracted from 4xst.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": "1e90e01d520c9b276b9b8bce6edef2fe",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 158.718,
    "b": 158.718,
    "c": 85.912,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.36,3.0],
    "number_observations_unique": 13240,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.50
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 21.20
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.100,3.000],
      "number_observations": 25370,
      "number_observations_unique": 1198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 9.140
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.2
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.100],
      "number_observations": 23521,
      "number_observations_unique": 1071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6371
        },
        {
          "type": "R(meas)",
          "value": 6.512
        },
        {
          "type": "I/SigI",
          "value": 0.880
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 20629,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4732
        },
        {
          "type": "R(meas)",
          "value": 4.836
        },
        {
          "type": "I/SigI",
          "value": 1.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.300],
      "number_observations": 92458,
      "number_observations_unique": 4283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1724
        },
        {
          "type": "R(meas)",
          "value": 1.763
        },
        {
          "type": "I/SigI",
          "value": 3.330
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 84046,
      "number_observations_unique": 3959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 11.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    }
  ]

}
  

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


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