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

Data quality metrics extracted from 6pym.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": "a6dace127158435d75be7d209caf7f1b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.621,
    "b": 61.026,
    "c": 42.512,
    "alpha": 90.00,
    "beta": 98.66,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.1692907212,1.2],
    "number_observations_unique": 119842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.01531
      },
      {
        "type": "R(meas)",
        "value": 0.02166
      },
      {
        "type": "I/SigI",
        "value": 30.81
      },
      {
        "type": "Completeness",
        "value": 97
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.243,1.20],
      "number_observations_unique": 5576,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 89
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.169	1.243
High resolution limit [Å]	1.200	1.200
R(merge)	0.0153	-
R(meas)	0.0217	-
CC(1/2)	0.998	0.995
Completeness [%]	97.0	89.0
Multiplicity	2.0	2.0

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
1.243	-	1.200	0.995	89.0	2.0