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

Data quality metrics extracted from 5qr6.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": "caac694d468709520b286ef111891dfc",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 125.960,
    "b": 108.450,
    "c": 75.789,
    "alpha": 90.00,
    "beta": 109.04,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.557,1.523],
    "number_observations": 347485,
    "number_observations_unique": 102194,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 12.000
      },
      {
        "type": "Completeness",
        "value": 95.600
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.686,1.523],
      "number_observations": 16571,
      "number_observations_unique": 5111,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.781
        },
        {
          "type": "R(pim)",
          "value": 0.431
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 74.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.637
        }
      ]
    },
    {
      "resolution_limits": [55.557,4.692],
      "number_observations": 17569,
      "number_observations_unique": 5110,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 38.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.557	55.557
High resolution limit [Å]	1.523	4.692
R(meas)	0.0640	0.0280
R(pim)	0.0340	0.0150
CC(1/2)	0.999	0.999
Completeness [%]	95.6	99.5
Multiplicity	3.4	3.4

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

Resolution [Å]			R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
55.557	-	4.692	0.0280	0.0150	0.999	99.5	3.4
1.686	-	1.523	0.7810	0.4310	0.637	74.9	3.2