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

Data quality metrics extracted from 5sof.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": "3f53d9bf1764806b339a7fb069394e92",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 138.060,
    "b": 65.551,
    "c": 84.243,
    "alpha": 90.00,
    "beta": 93.42,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [84.090,1.500],
    "number_observations": 323209,
    "number_observations_unique": 116801,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.056
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.500],
      "number_observations": 24358,
      "number_observations_unique": 14499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.970
        },
        {
          "type": "R(meas)",
          "value": 1.286
        },
        {
          "type": "R(pim)",
          "value": 0.836
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 82.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.358
        }
      ]
    },
    {
      "resolution_limits": [84.090,4.730],
      "number_observations": 12994,
      "number_observations_unique": 3933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 47.500
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	84.090	84.090
High resolution limit [Å]	1.500	4.730
R(merge)	0.0460	0.0190
R(meas)	0.0560	0.0230
R(pim)	0.0310	0.0120
CC(1/2)	0.999	0.999
Completeness [%]	96.7	99.3
Multiplicity	2.8	3.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
84.090	-	4.730	0.0190	0.0230	0.0120	0.999	99.3	3.3
1.580	-	1.500	0.9700	1.2860	0.8360	0.358	82.7	1.7