Data quality metrics extracted from 5ncr.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": "58941cbf155b4a14fb9f055327cff88a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.558,
    "b": 63.554,
    "c": 55.391,
    "alpha": 90.00,
    "beta": 97.07,
    "gamma": 90.00
  },
  "wavelengths": [1.89000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.580,1.880],
    "number_observations": 84484,
    "number_observations_unique": 26622,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "R(meas)",
        "value": 0.170
      },
      {
        "type": "R(pim)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 95.000
      },
      {
        "type": "Redundancy",
        "value": 3.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 2.627
        },
        {
          "type": "R(pim)",
          "value": 1.538
        },
        {
          "type": "Completeness",
          "value": 95
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.174
        }
      ]
    }
  ]

}
  

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


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