Data quality metrics extracted from 1q94.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": "1c1cf64a95c3e4247f2803fefb947974",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.4,
    "b": 46.4,
    "c": 124.3,
    "alpha": 91.5,
    "beta": 97.9,
    "gamma": 114.8
  },
  "wavelengths": [0.94740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.0,2.3],
    "number_observations_unique": 36125,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 17.9
      },
      {
        "type": "Completeness",
        "value": 89.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.34,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 40.7
        }
      ]
    }
  ]

}
  

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


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