Data quality metrics extracted from 7joc.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": "b12e3ddfcf31e145833caf7864efefb6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.134,
    "b": 41.697,
    "c": 72.375,
    "alpha": 90.00,
    "beta": 103.84,
    "gamma": 90.00
  },
  "wavelengths": [0.97750],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.860,1.380],
    "number_observations": 154709,
    "number_observations_unique": 46709,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.052
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 15.800
      },
      {
        "type": "Completeness",
        "value": 94.000
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.410,1.380],
      "number_observations": 2992,
      "number_observations_unique": 1241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.687
        },
        {
          "type": "R(meas)",
          "value": 0.866
        },
        {
          "type": "R(pim)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 50.300
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.504
        }
      ]
    },
    {
      "resolution_limits": [35.860,7.590],
      "number_observations": 1088,
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 57.200
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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