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

Data quality metrics extracted from 6kcx.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": "514b862eb01feb6e7456baca496b61d9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 74.42,
    "b": 80.41,
    "c": 89.05,
    "alpha": 90.0,
    "beta": 102.1,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.540,1.930],
    "number_observations": 232326,
    "number_observations_unique": 38318,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 18.200
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 6.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.930],
      "number_observations": 12142,
      "number_observations_unique": 2221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "R(meas)",
          "value": 0.399
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 80.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [43.540,8.830],
      "number_observations": 2527,
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 43.400
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.540	43.540
High resolution limit [Å]	1.930	8.830
R(merge)	0.0760	0.0320
R(meas)	0.0830	0.0350
R(pim)	0.0330	0.0140
CC(1/2)	0.998	0.999
Completeness [%]	98.6	99.0
Multiplicity	6.1	5.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
43.540	-	8.830	0.0320	0.0350	0.0140	0.999	99.0	5.9
1.970	-	1.930	0.3620	0.3990	0.1660	0.889	80.6	5.5