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

Data quality metrics extracted from 5so9.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": "bf6d717d6b9c18a83fd5d9facd9d37eb",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 137.98,
    "b": 65.53,
    "c": 84.29,
    "alpha": 90.00,
    "beta": 93.51,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [59.170,1.510],
    "number_observations": 317333,
    "number_observations_unique": 114622,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "R(meas)",
        "value": 0.045
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 13.800
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.550,1.510],
      "number_observations": 11015,
      "number_observations_unique": 6792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "R(meas)",
          "value": 0.948
        },
        {
          "type": "R(pim)",
          "value": 0.622
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 78.300
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.519
        }
      ]
    },
    {
      "resolution_limits": [59.170,6.750],
      "number_observations": 4392,
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 45.600
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	59.170	59.170
High resolution limit [Å]	1.510	6.750
R(merge)	0.0370	0.0180
R(meas)	0.0450	0.0210
R(pim)	0.0250	0.0120
CC(1/2)	0.999	0.999
Completeness [%]	97.4	99.2
Multiplicity	2.8	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
59.170	-	6.750	0.0180	0.0210	0.0120	0.999	99.2	3.2
1.550	-	1.510	0.7110	0.9480	0.6220	0.519	78.3	1.6