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

Data quality metrics extracted from 8hwp.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": "e8e42820e6ed6a0498ca74f8bd9ced8e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.007,
    "b": 56.626,
    "c": 119.678,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.73],
    "number_observations_unique": 117000,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 20.3
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 3.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.790
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.73],
      "number_observations_unique": 39377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 89.3
        },
        {
          "type": "Redundancy",
          "value": 1.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.730	1.730
R(merge)	0.0370	0.3390
CC(1/2)	0.790	0.790
Completeness [%]	98.6	89.3
Multiplicity	3.0	1.8

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
1.730	-	1.730	0.3390	0.790	89.3	1.8