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

Data quality metrics extracted from 8cmk.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": "02b322bbda3025f95b4d2ac4181f348b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 97.526,
    "b": 101.805,
    "c": 114.133,
    "alpha": 90.000,
    "beta": 111.128,
    "gamma": 90.000
  },
  "wavelengths": [1.03322],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.72,2.94],
    "number_observations_unique": 43555,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.130
      },
      {
        "type": "R(pim)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 8.0
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [48.72,11.02],
      "number_observations_unique": 876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.06,2.94],
      "number_observations_unique": 4458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "R(meas)",
          "value": 0.923
        },
        {
          "type": "R(pim)",
          "value": 0.629
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.509
        }
      ]
    }
  ]

}

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

	Overall	OuterShell
Low resolution limit [Å]	48.720	3.060
High resolution limit [Å]	2.940	2.940
R(merge)	0.0940	0.6720
R(meas)	0.1300	0.9230
R(pim)	0.0900	0.6290
CC(1/2)	0.996	0.509
Completeness [%]	98.5	-
Multiplicity	3.5	3.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Multiplicity
48.720	-	11.020	0.0440	0.0610	0.0430	0.995	3.3
3.060	-	2.940	0.6720	0.9230	0.6290	0.509	3.5