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

Data quality metrics extracted from 5r84.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": "97f9cf1bd9cd1e83fb501ea0ef93636b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.146,
    "b": 53.167,
    "c": 44.267,
    "alpha": 90.00,
    "beta": 101.66,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.400,1.830],
    "number_observations": 84945,
    "number_observations_unique": 22904,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.140
      },
      {
        "type": "R(meas)",
        "value": 0.164
      },
      {
        "type": "R(pim)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.830],
      "number_observations": 12799,
      "number_observations_unique": 3333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.619
        },
        {
          "type": "R(meas)",
          "value": 1.878
        },
        {
          "type": "R(pim)",
          "value": 0.941
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.455
        }
      ]
    },
    {
      "resolution_limits": [55.400,5.780],
      "number_observations": 2683,
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 20.200
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.400	55.400
High resolution limit [Å]	1.830	5.780
R(merge)	0.1400	0.0390
R(meas)	0.1640	0.0460
R(pim)	0.0840	0.0240
CC(1/2)	0.995	0.997
Completeness [%]	99.7	99.5
Multiplicity	3.7	3.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
55.400	-	5.780	0.0390	0.0460	0.0240	0.997	99.5	3.5
1.930	-	1.830	1.6190	1.8780	0.9410	0.455	99.8	3.8