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

Data quality metrics extracted from 6sda.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": "ee1f89c25bde87069bca489b5b64d131",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 126.266,
    "b": 134.647,
    "c": 133.179,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97612],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [133.180,1.869],
    "number_observations_unique": 93777,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 19.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.870],
      "number_observations": 156658,
      "number_observations_unique": 13589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.766
        },
        {
          "type": "R(meas)",
          "value": 0.802
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [133.180,5.910],
      "number_observations": 38841,
      "number_observations_unique": 3181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 49.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	133.180	133.180
High resolution limit [Å]	1.869	5.910
R(merge)	0.0730	0.0410
R(meas)	0.0760	0.0430
R(pim)	0.0210	0.0120
CC(1/2)	0.999	0.999
Completeness [%]	100.0	100.0
Multiplicity	13.1	12.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
133.180	-	5.910	0.0410	0.0430	0.0120	0.999	100.0	12.2
1.970	-	1.870	0.7660	0.8020	0.2340	0.881	100.0	11.5