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

Data quality metrics extracted from 7svk.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": "0e4da7fecb9c1bd4af0fe95ab944e7ee",
  "space_group_name": "C 2 2 2",
  "unit_cell": {
    "a": 140.260,
    "b": 176.682,
    "c": 42.238,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.2,1.66],
    "number_observations_unique": 62633,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.0372
      },
      {
        "type": "I/SigI",
        "value": 10.7
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.72,1.66],
      "number_observations_unique": 6177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.282
        },
        {
          "type": "R(meas)",
          "value": 1.813
        },
        {
          "type": "R(pim)",
          "value": 1.282
        },
        {
          "type": "I/SigI",
          "value": 0.7
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.414
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.200	1.720
High resolution limit [Å]	1.660	1.660
R(merge)	0.0370	1.2820
R(meas)	0.0530	1.8130
R(pim)	0.0372	1.2820
CC(1/2)	0.999	0.414
Completeness [%]	99.7	99.0
Multiplicity	2.0	2.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.720	-	1.660	1.2820	1.8130	1.2820	0.414	99.0	2.0