Data quality metrics extracted from 9ncr.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "b52223c7f328e2f6cd991862808d518b",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 76.032,
    "b": 124.855,
    "c": 139.093,
    "alpha": 90.000,
    "beta": 91.846,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.76,3.24],
    "number_observations_unique": 42728,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05206
      },
      {
        "type": "R(meas)",
        "value": 0.07363
      },
      {
        "type": "R(pim)",
        "value": 0.05206
      },
      {
        "type": "I/SigI",
        "value": 5.56
      },
      {
        "type": "Completeness",
        "value": 96.62
      },
      {
        "type": "Redundancy",
        "value": 1
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.32,3.24],
      "number_observations_unique": 79,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.415
        },
        {
          "type": "R(meas)",
          "value": 2.002
        },
        {
          "type": "R(pim)",
          "value": 1.415
        },
        {
          "type": "I/SigI",
          "value": 0.93
        },
        {
          "type": "Completeness",
          "value": 90.90
        },
        {
          "type": "Redundancy",
          "value": 1.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.417
        }
      ]
    }
  ]

}
  

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


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