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

Data quality metrics extracted from 6w3l.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": "c56c670a0b0756a3d867b2c847a94c5e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 71.371,
    "b": 65.196,
    "c": 91.258,
    "alpha": 90.000,
    "beta": 110.267,
    "gamma": 90.000
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.770,2.590],
    "number_observations_unique": 44162,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 12.2000
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.60],
      "number_observations_unique": 2112,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	24.770	2.640
High resolution limit [Å]	2.590	2.600
R(meas)	0.1230	1.0000
CC(1/2)	-	0.714
Completeness [%]	99.1	-
Multiplicity	3.7	-

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

Resolution [Å]			R(meas)	CC(1/2)
2.640	-	2.600	1.0000	0.714