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

Data quality metrics extracted from 6pcz.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": "e2fb0056521a0a4c8abf533113b34cc2",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 78.71,
    "b": 94.58,
    "c": 105.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97965],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.97,1.44],
    "number_observations_unique": 142124,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06236
      },
      {
        "type": "R(meas)",
        "value": 0.06776
      },
      {
        "type": "R(pim)",
        "value": 0.02631
      },
      {
        "type": "I/SigI",
        "value": 19.13
      },
      {
        "type": "Completeness",
        "value": 99.99
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.491,1.440],
      "number_observations_unique": 14051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.051
        },
        {
          "type": "R(meas)",
          "value": 1.14
        },
        {
          "type": "R(pim)",
          "value": 0.4404
        },
        {
          "type": "I/SigI",
          "value": 1.74
        },
        {
          "type": "Completeness",
          "value": 99.99
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.667
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.970	1.491
High resolution limit [Å]	1.440	1.440
R(merge)	0.0624	1.0510
R(meas)	0.0678	1.1400
R(pim)	0.0263	0.4404
CC(1/2)	0.999	0.667
Completeness [%]	100.0	100.0
Multiplicity	6.5	6.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.491	-	1.440	1.0510	1.1400	0.4404	0.667	100.0	6.7