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

Data quality metrics extracted from 8v4z.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": "c43092f79b55a29412958e76ca2225eb",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 78.988,
    "b": 190.209,
    "c": 250.430,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.4],
    "number_observations_unique": 147969,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 12.6
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 2
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.40],
      "number_observations_unique": 14575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3912
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
R(merge)	0.0440	0.3912
CC(1/2)	0.999	0.784
Completeness [%]	100.0	-
Multiplicity	2.0	-

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

Resolution [Å]			R(merge)	CC(1/2)
2.490	-	2.400	0.3912	0.784