Data quality metrics extracted from 5q4s.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": "ef5439efc283baaf5a8c1ff5511d1c16",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.88,
    "b": 57.64,
    "c": 114.82,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.280,1.720],
    "number_observations": 239157,
    "number_observations_unique": 36496,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 14.300
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.720],
      "number_observations": 16462,
      "number_observations_unique": 2595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.018
        },
        {
          "type": "R(meas)",
          "value": 2.201
        },
        {
          "type": "R(pim)",
          "value": 0.865
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.528
        }
      ]
    },
    {
      "resolution_limits": [47.280,7.690],
      "number_observations": 3001,
      "number_observations_unique": 491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 72.300
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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