Data quality metrics extracted from 5rml.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": "92d83bfba803a51eadbc99eec6a43958",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 58.940,
    "b": 70.101,
    "c": 85.447,
    "alpha": 102.81,
    "beta": 95.84,
    "gamma": 112.42
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.470,2.420],
    "number_observations": 152029,
    "number_observations_unique": 44396,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "R(meas)",
        "value": 0.144
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.969
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 15382,
      "number_observations_unique": 4584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.383
        },
        {
          "type": "R(meas)",
          "value": 1.653
        },
        {
          "type": "R(pim)",
          "value": 0.890
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.335
        }
      ]
    },
    {
      "resolution_limits": [81.470,9.070],
      "number_observations": 3200,
      "number_observations_unique": 866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 25.700
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    }
  ]

}
  

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


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