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

Data quality metrics extracted from 5lxn.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": "b8a3d694bbe111d26ce2492f4f9b6825",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.389,
    "b": 76.780,
    "c": 86.832,
    "alpha": 90.00,
    "beta": 90.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97957,0.97972,0.96810,0.99132],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.76,2.08],
    "number_observations_unique": 37552,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 22.4
      },
      {
        "type": "Completeness",
        "value": 82.5
      },
      {
        "type": "Redundancy",
        "value": 13.8
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.08],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 33.8
        },
        {
          "type": "Redundancy",
          "value": 9.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.760	2.140
High resolution limit [Å]	2.080	2.080
R(merge)	0.0800	0.7150
CC(1/2)	1.000	0.793
Completeness [%]	82.5	33.8
Multiplicity	13.8	9.2

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.140	-	2.080	0.7150	0.793	33.8	9.2