Data quality metrics extracted from 8qce.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": "bd2da7a0af7b82a8e5e7ebc8ae4b7217",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.902,
    "b": 82.792,
    "c": 80.642,
    "alpha": 90.000,
    "beta": 98.115,
    "gamma": 90.000
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.06,1.05],
    "number_observations_unique": 256432,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 90.5
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [38.06,5.75],
      "number_observations_unique": 7023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.07,1.05],
      "number_observations_unique": 12583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.052
        },
        {
          "type": "R(meas)",
          "value": 1.411
        },
        {
          "type": "R(pim)",
          "value": 0.930
        },
        {
          "type": "Redundancy",
          "value": 2.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.422
        }
      ]
    }
  ]

}
  

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


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