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

Data quality metrics extracted from 6x7u.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": "a46b31bf96445cdf9f2ac6ebc9bdd8f6",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 64.721,
    "b": 64.721,
    "c": 77.751,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.5,2.7],
    "number_observations_unique": 9929,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 11.4
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 4.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.87,2.7],
      "number_observations_unique": 1602,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.65
        },
        {
          "type": "CC(1/2)",
          "value": 0.602
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.500	2.870
High resolution limit [Å]	2.700	2.700
R(merge)	0.0960	-
CC(1/2)	0.996	0.602
Completeness [%]	99.5	-
Multiplicity	4.3	-

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

Resolution [Å]			CC(1/2)
2.870	-	2.700	0.602