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

Data quality metrics extracted from 7nu0.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": "ebf8aad742767b9b59d3266786aee0e0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 48.511,
    "b": 81.441,
    "c": 215.713,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [107.860,1.870],
    "number_observations": 636790,
    "number_observations_unique": 72099,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.121
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 10.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.870],
      "number_observations": 81753,
      "number_observations_unique": 10335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.890
        },
        {
          "type": "R(meas)",
          "value": 0.953
        },
        {
          "type": "R(pim)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [107.860,5.910],
      "number_observations": 20074,
      "number_observations_unique": 2536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 23.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	107.860	107.860
High resolution limit [Å]	1.870	5.910
R(merge)	0.1130	0.0670
R(meas)	0.1210	0.0710
R(pim)	0.0400	0.0240
CC(1/2)	0.997	0.997
Completeness [%]	100.0	100.0
Multiplicity	8.8	7.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
107.860	-	5.910	0.0670	0.0710	0.0240	0.997	100.0	7.9
1.970	-	1.870	0.8900	0.9530	0.3350	0.743	100.0	7.9