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

Data quality metrics extracted from 8h0c.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": "d94058a5c6c13401d12120765ac5352c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.104,
    "b": 72.888,
    "c": 83.899,
    "alpha": 90.0,
    "beta": 101.6,
    "gamma": 90.0
  },
  "wavelengths": [0.97852],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [64.754,1.980],
    "number_observations_unique": 54484,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.094
      },
      {
        "type": "R(pim)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 13.8
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.014,1.980],
      "number_observations_unique": 2731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "R(meas)",
          "value": 0.998
        },
        {
          "type": "R(pim)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.767
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	64.754	2.014
High resolution limit [Å]	1.980	1.980
R(merge)	0.0870	0.9190
R(meas)	0.0940	0.9980
R(pim)	0.0370	0.3850
CC(1/2)	0.998	0.767
Completeness [%]	99.9	99.9
Multiplicity	6.5	6.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.014	-	1.980	0.9190	0.9980	0.3850	0.767	99.9	6.6