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

Data quality metrics extracted from 7frr.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": "1300105007b1c70fb182b7be24f8b77e",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 89.527,
    "b": 89.527,
    "c": 106.242,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.96874],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.63,1.830],
    "number_observations": 342800,
    "number_observations_unique": 43932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.151
      },
      {
        "type": "R(meas)",
        "value": 0.162
      },
      {
        "type": "I/SigI",
        "value": 8.6
      },
      {
        "type": "Completeness",
        "value": 99.99
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.83],
      "number_observations": 16238,
      "number_observations_unique": 2136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.976
        },
        {
          "type": "R(meas)",
          "value": 3.192
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.299
        }
      ]
    },
    {
      "resolution_limits": [62.67,4.97],
      "number_observations": 17549,
      "number_observations_unique": 2363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 32.6
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	62.630	62.670	62.670
High resolution limit [Å]	1.830	4.970	4.970
R(merge)	0.1510	0.0730	0.0730
R(meas)	0.1620	0.0790	0.0790
CC(1/2)	0.987	0.979	0.979
Completeness [%]	100.0	100.0	100.0

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]
62.670	-	4.970	0.0730	0.0790	0.979	100.0
1.860	-	1.830	2.9760	3.1920	0.299	100.0