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

Data quality metrics extracted from 5rkv.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": "0471ab1ef17d87fb573256681649e79f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.137,
    "b": 27.095,
    "c": 56.370,
    "alpha": 90.00,
    "beta": 100.43,
    "gamma": 90.00
  },
  "wavelengths": [0.97622],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.898,1.288],
    "number_observations": 150134,
    "number_observations_unique": 25803,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.043
      },
      {
        "type": "R(pim)",
        "value": 0.017
      },
      {
        "type": "I/SigI",
        "value": 26.700
      },
      {
        "type": "Completeness",
        "value": 87.300
      },
      {
        "type": "Redundancy",
        "value": 5.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.352,1.288],
      "number_observations": 4024,
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 36.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [39.898,3.758],
      "number_observations": 7970,
      "number_observations_unique": 1289,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 48.900
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.898	39.898
High resolution limit [Å]	1.288	3.758
R(meas)	0.0430	0.0430
R(pim)	0.0170	0.0170
CC(1/2)	0.999	0.998
Completeness [%]	87.3	97.4
Multiplicity	5.8	6.2

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

Resolution [Å]			R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
39.898	-	3.758	0.0430	0.0170	0.998	97.4	6.2
1.352	-	1.288	0.2030	0.1110	0.981	36.9	3.1