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

Data quality metrics extracted from 5rf2.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": "c8071499fc3d5b2abbf5636e3fe9de3a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.671,
    "b": 52.715,
    "c": 44.725,
    "alpha": 90.00,
    "beta": 102.96,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.880,1.530],
    "number_observations": 123482,
    "number_observations_unique": 38254,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "R(pim)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 6.100
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 3.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.560,1.530],
      "number_observations": 4199,
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.267
        },
        {
          "type": "R(meas)",
          "value": 1.614
        },
        {
          "type": "R(pim)",
          "value": 0.983
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.332
        }
      ]
    },
    {
      "resolution_limits": [54.880,8.380],
      "number_observations": 959,
      "number_observations_unique": 262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 28.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	54.880	54.880
High resolution limit [Å]	1.530	8.380
R(merge)	0.0940	0.0200
R(meas)	0.1120	0.0230
R(pim)	0.0600	0.0120
CC(1/2)	0.997	0.999
Completeness [%]	99.0	99.8
Multiplicity	3.2	3.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
54.880	-	8.380	0.0200	0.0230	0.0120	0.999	99.8	3.7
1.560	-	1.530	1.2670	1.6140	0.9830	0.332	95.3	2.3