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

Data quality metrics extracted from 5vvv.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": "236e1ae7390566bf25bd14fbb15d7f87",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 83.084,
    "b": 96.258,
    "c": 89.809,
    "alpha": 90.00,
    "beta": 114.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.7],
    "number_observations_unique": 31917,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 1.5
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 5.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.8,2.7],
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.58
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
R(pim)	0.0490	0.3410
CC(1/2)	-	0.580
Completeness [%]	99.8	98.6
Multiplicity	5.6	5.5

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

Resolution [Å]			R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.800	-	2.700	0.3410	0.580	98.6	5.5