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

Data quality metrics extracted from 7tvg.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": "89ab7546226472598ce7c741c60edc75",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 77.567,
    "b": 77.567,
    "c": 83.015,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.51,2.4],
    "number_observations_unique": 21840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.024
      },
      {
        "type": "I/SigI",
        "value": 19.8
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.2
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.4],
      "number_observations_unique": 2289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.090
        },
        {
          "type": "R(pim)",
          "value": 0.721
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.581
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	41.510	2.490
High resolution limit [Å]	2.400	2.400
R(merge)	0.0360	1.0900
R(pim)	0.0240	0.7210
CC(1/2)	1.000	0.581
Completeness [%]	99.9	-
Multiplicity	6.2	-

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)
2.490	-	2.400	1.0900	0.7210	0.581