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

Data quality metrics extracted from 7nr7.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": "b057dc357ce5738acee27eaee70a8e53",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 83.015,
    "b": 112.864,
    "c": 62.646,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96862],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.720,1.400],
    "number_observations_unique": 58191,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 14.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 11.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.420,1.400],
      "number_observations": 20010,
      "number_observations_unique": 2871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.851
        },
        {
          "type": "R(meas)",
          "value": 0.922
        },
        {
          "type": "R(pim)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [45.720,7.670],
      "number_observations": 4727,
      "number_observations_unique": 415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 28.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.720	45.720
High resolution limit [Å]	1.400	7.670
R(merge)	0.0910	0.1050
R(meas)	0.0950	0.1100
R(pim)	0.0270	0.0320
CC(1/2)	0.997	0.992
Completeness [%]	100.0	99.7
Multiplicity	11.9	11.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
45.720	-	7.670	0.1050	0.1100	0.0320	0.992	99.7	11.4
1.420	-	1.400	0.8510	0.9220	0.3460	0.860	99.9	7.0