Data quality metrics extracted from 1njm.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": "3217653b2a71323c409f7aa3f578e2f4",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 169.6,
    "b": 409.4,
    "c": 695.1,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.60],
    "number_observations_unique": 290998,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.169
      },
      {
        "type": "I/SigI",
        "value": 5.8
      },
      {
        "type": "Completeness",
        "value": 94.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.66,3.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 93.8
        }
      ]
    }
  ]

}
  

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


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