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

Data quality metrics extracted from 8qw3.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": "5e2a2ad8ce98f9cd5a892c3cb45889ea",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.315,
    "b": 67.865,
    "c": 68.423,
    "alpha": 108.492,
    "beta": 112.343,
    "gamma": 101.105
  },
  "wavelengths": [1.00520],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.12,1.25],
    "number_observations_unique": 198602,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 8.6
      },
      {
        "type": "Completeness",
        "value": 94.2
      },
      {
        "type": "Redundancy",
        "value": 2.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.97
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.28,1.25],
      "number_observations_unique": 9337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.947
        },
        {
          "type": "R(meas)",
          "value": 1.339
        },
        {
          "type": "R(pim)",
          "value": 0.947
        },
        {
          "type": "I/SigI",
          "value": 0.7
        },
        {
          "type": "Completeness",
          "value": 89.0
        },
        {
          "type": "Redundancy",
          "value": 1.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.401
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	60.120	1.280
High resolution limit [Å]	1.250	1.250
R(merge)	0.0490	0.9470
R(meas)	0.0600	1.3390
R(pim)	0.0330	0.9470
CC(1/2)	0.970	0.401
Completeness [%]	94.2	89.0
Multiplicity	2.8	1.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.280	-	1.250	0.9470	1.3390	0.9470	0.401	89.0	1.8