Data quality metrics extracted from 5rjr.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": "a7b56cd14119570c8f4a4d80d3a6974c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.95,
    "b": 27.06,
    "c": 55.73,
    "alpha": 90.00,
    "beta": 99.84,
    "gamma": 90.00
  },
  "wavelengths": [0.97622],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.560,1.270],
    "number_observations": 79836,
    "number_observations_unique": 30050,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 93.400
      },
      {
        "type": "Redundancy",
        "value": 2.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.300,1.270],
      "number_observations": 1801,
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 57.200
        },
        {
          "type": "Redundancy",
          "value": 1.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [35.560,5.680],
      "number_observations": 1156,
      "number_observations_unique": 391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 26.000
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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