Data quality metrics extracted from 5rjs.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": "f322793fb5e67e632999d8cdf895859b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.410,
    "b": 27.046,
    "c": 55.646,
    "alpha": 90.00,
    "beta": 100.09,
    "gamma": 90.00
  },
  "wavelengths": [0.97622],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.790,1.370],
    "number_observations": 71485,
    "number_observations_unique": 25527,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 7.200
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.955
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.410,1.370],
      "number_observations": 3419,
      "number_observations_unique": 1795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.900
        },
        {
          "type": "R(meas)",
          "value": 1.211
        },
        {
          "type": "R(pim)",
          "value": 0.804
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.118
        }
      ]
    },
    {
      "resolution_limits": [54.790,6.130],
      "number_observations": 953,
      "number_observations_unique": 326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 16.500
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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