Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7nrw.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": "774b39f8f89c4a04adf32c2e3813d1a3",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 64.79,
    "b": 64.79,
    "c": 100.93,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.00],
    "number_observations_unique": 15156,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.255
      },
      {
        "type": "I/SigI",
        "value": 11.59
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 13.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,2.00],
      "number_observations_unique": 1092,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
R(meas)	0.2550	-
CC(1/2)	0.994	0.703
Completeness [%]	99.9	99.7
Multiplicity	13.8	-

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

Resolution [Å]			CC(1/2)	Completeness [%]
2.050	-	2.000	0.703	99.7