Data quality metrics extracted from 5q4c.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": "36ea7d2a90d6c767a99e90501891b7a8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.077,
    "b": 57.531,
    "c": 116.243,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.070,2.730],
    "number_observations": 55659,
    "number_observations_unique": 9800,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 1.151
      },
      {
        "type": "R(meas)",
        "value": 1.286
      },
      {
        "type": "R(pim)",
        "value": 0.561
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 5.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.464
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.730],
      "number_observations": 3708,
      "number_observations_unique": 685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.920
        },
        {
          "type": "R(meas)",
          "value": 2.134
        },
        {
          "type": "R(pim)",
          "value": 0.915
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    },
    {
      "resolution_limits": [52.070,12.210],
      "number_observations": 766,
      "number_observations_unique": 146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 11.800
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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