Data quality metrics extracted from 9cr9.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": "bfafead684fe5639c4a71ffdd0fabd32",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.600,
    "b": 61.050,
    "c": 152.999,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.72,1.8],
    "number_observations_unique": 74608,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "R(meas)",
        "value": 0.1089
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 5.93
      },
      {
        "type": "Completeness",
        "value": 93.33
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.941
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.864,1.8],
      "number_observations_unique": 7426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4335
        },
        {
          "type": "R(meas)",
          "value": 0.613
        },
        {
          "type": "R(pim)",
          "value": 0.4335
        },
        {
          "type": "I/SigI",
          "value": 2.14
        },
        {
          "type": "Completeness",
          "value": 93.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.626
        }
      ]
    }
  ]

}
  

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


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