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

Data quality metrics extracted from 6gr2.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": "7b5d1a2acc0ced3d177f5e68e3be46ff",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 78.217,
    "b": 110.320,
    "c": 118.234,
    "alpha": 113.85,
    "beta": 102.26,
    "gamma": 101.29
  },
  "wavelengths": [0.97619],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [95.760,2.490],
    "number_observations": 281718,
    "number_observations_unique": 114333,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.125
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 4.200
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 2.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.949
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.550,2.490],
      "number_observations": 20892,
      "number_observations_unique": 8425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.870
        },
        {
          "type": "R(pim)",
          "value": 0.522
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [95.760,11.140],
      "number_observations": 3253,
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	95.760	95.760
High resolution limit [Å]	2.490	11.140
R(merge)	0.1250	0.0660
R(meas)	0.1560	0.0840
R(pim)	0.0930	0.0510
CC(1/2)	0.949	0.965
Completeness [%]	97.5	99.4
Multiplicity	2.5	2.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
95.760	-	11.140	0.0660	0.0840	0.0510	0.965	99.4	2.5
2.550	-	2.490	0.6900	0.8700	0.5220	0.603	97.3	2.5