Data quality metrics extracted from 7hwk.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": "a2d51b4848921b4e7def918d84468936",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 72.391,
    "b": 61.741,
    "c": 32.617,
    "alpha": 90.00,
    "beta": 93.04,
    "gamma": 90.00
  },
  "wavelengths": [0.92203],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.14,1.94],
    "number_observations": 48177,
    "number_observations_unique": 9776,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.214
      },
      {
        "type": "R(meas)",
        "value": 0.240
      },
      {
        "type": "R(pim)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 4.5
      },
      {
        "type": "Completeness",
        "value": 91.7
      },
      {
        "type": "Redundancy",
        "value": 4.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.789
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,1.94],
      "number_observations": 4626,
      "number_observations_unique": 1289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.493
        },
        {
          "type": "R(meas)",
          "value": 1.730
        },
        {
          "type": "R(pim)",
          "value": 0.859
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.043
        }
      ]
    }
  ]

}
  

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


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