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

Data quality metrics extracted from 5kmx.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": "2b5e20e84ab004fd99d89ffaf85796e9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 75.810,
    "b": 87.651,
    "c": 98.891,
    "alpha": 90.00,
    "beta": 113.27,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.4720,2.45],
    "number_observations_unique": 42706,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 17.8
      },
      {
        "type": "Completeness",
        "value": 97.6
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.960
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.452],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 98.34
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.821
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.472	2.540
High resolution limit [Å]	2.450	2.452
R(merge)	0.0440	0.5170
CC(1/2)	0.960	0.821
Completeness [%]	97.6	98.3
Multiplicity	3.4	3.5

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.540	-	2.452	0.5170	0.821	98.3	3.5