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

Data quality metrics extracted from 5rej.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": "212b7f9eff236edf1c5fe35f3a2617be",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.568,
    "b": 52.860,
    "c": 44.490,
    "alpha": 90.0,
    "beta": 102.9,
    "gamma": 90.0
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.880,1.720],
    "number_observations": 94899,
    "number_observations_unique": 27069,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.182
      },
      {
        "type": "R(meas)",
        "value": 0.214
      },
      {
        "type": "R(pim)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 4.000
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.750,1.720],
      "number_observations": 4216,
      "number_observations_unique": 1390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.626
        },
        {
          "type": "R(meas)",
          "value": 1.965
        },
        {
          "type": "R(pim)",
          "value": 1.084
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.406
        }
      ]
    },
    {
      "resolution_limits": [54.880,9.100],
      "number_observations": 773,
      "number_observations_unique": 202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 15.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	54.880	54.880
High resolution limit [Å]	1.720	9.100
R(merge)	0.1820	0.0400
R(meas)	0.2140	0.0470
R(pim)	0.1120	0.0240
CC(1/2)	0.989	0.997
Completeness [%]	99.5	99.7
Multiplicity	3.5	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
54.880	-	9.100	0.0400	0.0470	0.0240	0.997	99.7	3.8
1.750	-	1.720	1.6260	1.9650	1.0840	0.406	98.8	3.0