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

Data quality metrics extracted from 6hnc.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": "a75a52f0645f6242eaf377fb216be79a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 74.788,
    "b": 90.159,
    "c": 83.020,
    "alpha": 90.00,
    "beta": 115.77,
    "gamma": 90.00
  },
  "wavelengths": [0.96863],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.76,1.50],
    "number_observations_unique": 152088,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 96.2
      },
      {
        "type": "Redundancy",
        "value": 3.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.50],
      "number_observations_unique": 21865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "R(meas)",
          "value": 0.553
        },
        {
          "type": "R(pim)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 94.9
        },
        {
          "type": "Redundancy",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	74.760	1.580
High resolution limit [Å]	1.500	1.500
R(merge)	0.0590	0.4530
R(meas)	0.0720	0.5530
R(pim)	0.0390	0.3120
CC(1/2)	0.997	0.864
Completeness [%]	96.2	94.9
Multiplicity	3.1	2.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.580	-	1.500	0.4530	0.5530	0.3120	0.864	94.9	2.9