Data quality metrics extracted from 4x59.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": "1d32c8311f3c5fb19238abc33788a868",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 95.234,
    "b": 78.339,
    "c": 102.155,
    "alpha": 90.00,
    "beta": 111.74,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.650,1.800],
    "number_observations": 1856780,
    "number_observations_unique": 64672,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.239
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 20.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 28.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations": 90786,
      "number_observations_unique": 3840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.749
        },
        {
          "type": "R(pim)",
          "value": 0.765
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 23.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.583
        }
      ]
    },
    {
      "resolution_limits": [58.650,9.000],
      "number_observations": 14826,
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 84.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 26.800
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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