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

Data quality metrics extracted from 7fh4.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": "e788802423c48e6be445d56a03e549a4",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 81.582,
    "b": 81.582,
    "c": 80.396,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.27970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.7910,1.9960],
    "number_observations_unique": 40426,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.106
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 10.1
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 9.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.0199,1.9960],
      "number_observations_unique": 1216,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.656
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	40.791	2.020
High resolution limit [Å]	1.996	1.996
R(meas)	0.1060	-
R(pim)	0.0330	-
CC(1/2)	-	0.656
Completeness [%]	99.7	-
Multiplicity	9.3	-

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

Resolution [Å]			CC(1/2)
2.020	-	1.996	0.656