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

Data quality metrics extracted from 5rfm.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": "295e27f2d5494f3b29f67b0482c9164d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.529,
    "b": 53.304,
    "c": 44.465,
    "alpha": 90.00,
    "beta": 103.23,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.180,2.060],
    "number_observations": 58793,
    "number_observations_unique": 16137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.216
      },
      {
        "type": "R(meas)",
        "value": 0.255
      },
      {
        "type": "R(pim)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.972
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.060],
      "number_observations": 4418,
      "number_observations_unique": 1245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.207
        },
        {
          "type": "R(meas)",
          "value": 1.438
        },
        {
          "type": "R(pim)",
          "value": 0.771
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.362
        }
      ]
    },
    {
      "resolution_limits": [55.180,8.970],
      "number_observations": 804,
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 12.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.180	55.180
High resolution limit [Å]	2.060	8.970
R(merge)	0.2160	0.0590
R(meas)	0.2550	0.0700
R(pim)	0.1340	0.0360
CC(1/2)	0.972	0.995
Completeness [%]	99.8	99.7
Multiplicity	3.6	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
55.180	-	8.970	0.0590	0.0700	0.0360	0.995	99.7	3.8
2.110	-	2.060	1.2070	1.4380	0.7710	0.362	98.3	3.5