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

Data quality metrics extracted from 7qw4.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": "3ac9db18f2ae250eac4553c47bfb9335",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 134.510,
    "b": 136.376,
    "c": 212.314,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.10,3.06],
    "number_observations_unique": 65429,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.0603
      },
      {
        "type": "I/SigI",
        "value": 9.7
      },
      {
        "type": "Completeness",
        "value": 90.22
      },
      {
        "type": "Redundancy",
        "value": 2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.14,3.06],
      "number_observations_unique": 3022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 57.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.794
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	49.100	3.140
High resolution limit [Å]	3.060	3.060
R(merge)	-	0.3100
R(meas)	-	0.4380
R(pim)	0.0603	-
CC(1/2)	-	0.794
Completeness [%]	90.2	57.6
Multiplicity	2.0	-

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]
3.140	-	3.060	0.3100	0.4380	0.794	57.6