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

Data quality metrics extracted from 7ezt.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": "62549cab728c28aa5cfa28808267250e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 96.200,
    "b": 119.505,
    "c": 161.931,
    "alpha": 90.000,
    "beta": 103.401,
    "gamma": 90.000
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.81],
    "number_observations_unique": 86269,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 11.6
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 13.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.890
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.02,2.81],
      "number_observations_unique": 8562,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 3.0
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	30.000	3.020
High resolution limit [Å]	2.810	2.810
R(pim)	0.0650	0.2440
CC(1/2)	0.890	-
Completeness [%]	99.2	-
Multiplicity	13.7	-

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

Resolution [Å]			R(pim)
3.020	-	2.810	0.2440