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

Data quality metrics extracted from 8dzk.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": "811b8a528052f51c69f27c634a7cfc28",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 73.272,
    "b": 143.341,
    "c": 214.006,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.12,2.1],
    "number_observations_unique": 130333,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.02418
      },
      {
        "type": "R(meas)",
        "value": 0.0342
      },
      {
        "type": "I/SigI",
        "value": 20.91
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 1.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.175,2.1],
      "number_observations_unique": 12870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "R(meas)",
          "value": 0.5205
        },
        {
          "type": "I/SigI",
          "value": 2.11
        },
        {
          "type": "CC(1/2)",
          "value": 0.735
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.120	2.175
High resolution limit [Å]	2.100	2.100
R(merge)	0.0242	0.3680
R(meas)	0.0342	0.5205
CC(1/2)	0.998	0.735
Completeness [%]	99.0	-
Multiplicity	1.9	-

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)
2.175	-	2.100	0.3680	0.5205	0.735