Data quality metrics extracted from 7nss.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": "e78d6505d4d4bdc1f9c7701b56779ccd",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 101.03,
    "b": 101.03,
    "c": 76.70,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.74,1.84],
    "number_observations_unique": 37920,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.106
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 23.2
      },
      {
        "type": "Completeness",
        "value": 95.8
      },
      {
        "type": "Redundancy",
        "value": 18.7
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.87,1.84],
      "number_observations_unique": 2876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.919
        },
        {
          "type": "R(pim)",
          "value": 0.821
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.559
        }
      ]
    }
  ]

}
  

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


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