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

Data quality metrics extracted from 4z8l.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": "7ecf02e18e97aa423f9817d5e8360865",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 74.49,
    "b": 74.49,
    "c": 178.18,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.70,2.60],
    "number_observations_unique": 33447,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 12.7
      },
      {
        "type": "Completeness",
        "value": 98.29
      },
      {
        "type": "Redundancy",
        "value": 9.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.72,2.6],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.818
        },
        {
          "type": "R(pim)",
          "value": 0.782
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.383
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.700	2.720
High resolution limit [Å]	2.600	2.600
R(merge)	-	1.8180
R(pim)	-	0.7820
CC(1/2)	-	0.383
Completeness [%]	98.3	-
Multiplicity	9.1	6.2

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Multiplicity
2.720	-	2.600	1.8180	0.7820	0.383	6.2