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

Data quality metrics extracted from 5rgg.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": "92f601d7d57fffde82eb4752b85bb631",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.03,
    "b": 52.76,
    "c": 44.57,
    "alpha": 90.0,
    "beta": 102.5,
    "gamma": 90.0
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.610,2.250],
    "number_observations": 40647,
    "number_observations_unique": 12065,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.338
      },
      {
        "type": "R(meas)",
        "value": 0.407
      },
      {
        "type": "R(pim)",
        "value": 0.221
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.823
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 3573,
      "number_observations_unique": 1080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.445
        },
        {
          "type": "R(meas)",
          "value": 3.016
        },
        {
          "type": "R(pim)",
          "value": 1.727
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.061
        }
      ]
    },
    {
      "resolution_limits": [54.610,9.010],
      "number_observations": 783,
      "number_observations_unique": 207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	54.610	54.610
High resolution limit [Å]	2.250	9.010
R(merge)	0.3380	0.0570
R(meas)	0.4070	0.0660
R(pim)	0.2210	0.0320
CC(1/2)	0.823	0.995
Completeness [%]	99.4	99.7
Multiplicity	3.4	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
54.610	-	9.010	0.0570	0.0660	0.0320	0.995	99.7	3.8
2.330	-	2.250	2.4450	3.0160	1.7270	0.061	97.1	3.3