Data quality metrics extracted from 31np.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": "16361b7c55232514e4185bd779e75ec2",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 61.482,
    "b": 40.201,
    "c": 69.761,
    "alpha": 90.000,
    "beta": 115.076,
    "gamma": 90.000
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62,1.78],
    "number_observations_unique": 14804,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.82,1.78],
      "number_observations_unique": 832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.803
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 99
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.797
        }
      ]
    }
  ]

}
  

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


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