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

Data quality metrics extracted from 8ven.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": "e42988eb558494f473481acce5b55b1d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.618,
    "b": 61.436,
    "c": 109.994,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.03,1.80],
    "number_observations_unique": 32541,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 18.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 7.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	46.030	1.830
High resolution limit [Å]	1.800	1.800
R(merge)	0.1040	0.4010
R(meas)	0.1120	0.4320
R(pim)	0.0400	0.1570
CC(1/2)	0.996	0.916
Completeness [%]	99.8	99.7
Multiplicity	7.2	7.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.830	-	1.800	0.4010	0.4320	0.1570	0.916	99.7	7.4