Data quality metrics extracted from 7t31.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": "9fb23e590775c3e5ae55641b6c6b683d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 65.244,
    "b": 81.754,
    "c": 102.797,
    "alpha": 92.31,
    "beta": 91.05,
    "gamma": 113.37
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.950,2.010],
    "number_observations": 216621,
    "number_observations_unique": 121248,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 3.100
      },
      {
        "type": "Completeness",
        "value": 93.100
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.120,2.010],
      "number_observations": 33001,
      "number_observations_unique": 18085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.106
        },
        {
          "type": "R(meas)",
          "value": 1.563
        },
        {
          "type": "R(pim)",
          "value": 1.105
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.395
        }
      ]
    },
    {
      "resolution_limits": [74.950,6.350],
      "number_observations": 6825,
      "number_observations_unique": 3868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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