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

Data quality metrics extracted from 7o2m.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": "8c6c78b712bdb0f013f9dbd681c590cc",
  "space_group_name": "P 43 2 2",
  "unit_cell": {
    "a": 42.274,
    "b": 42.274,
    "c": 216.109,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.22,1.90],
    "number_observations_unique": 15560,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 14.32
      },
      {
        "type": "Completeness",
        "value": 94.1
      },
      {
        "type": "Redundancy",
        "value": 7.92
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.01,1.90],
      "number_observations_unique": 2250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 2.17
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.220	2.010
High resolution limit [Å]	1.900	1.900
R(merge)	0.0750	0.4400
CC(1/2)	0.999	0.930
Completeness [%]	94.1	-
Multiplicity	7.9	-

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

Resolution [Å]			R(merge)	CC(1/2)
2.010	-	1.900	0.4400	0.930