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

Data quality metrics extracted from 6g6j.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": "c96ae4df09d2c162f206c2786279cc47",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 74.319,
    "b": 145.180,
    "c": 48.499,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.93,2.25],
    "number_observations_unique": 25627,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 8.9
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 4.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.37,2.25],
      "number_observations_unique": 3679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "R(pim)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	51.930	2.370
High resolution limit [Å]	2.250	2.250
R(merge)	0.0980	0.5450
R(meas)	0.1090	0.6080
R(pim)	0.0480	0.2650
CC(1/2)	0.997	0.875
Completeness [%]	99.7	99.7
Multiplicity	4.8	4.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.370	-	2.250	0.5450	0.6080	0.2650	0.875	99.7	4.9