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

Data quality metrics extracted from 7qee.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": "7df54431aef69a33c92d8756e6f12215",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 62.499,
    "b": 82.173,
    "c": 93.041,
    "alpha": 113.69,
    "beta": 90.65,
    "gamma": 90.31
  },
  "wavelengths": [0.99990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [75.240,2.370],
    "number_observations": 181699,
    "number_observations_unique": 65955,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "R(meas)",
        "value": 0.165
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 2.500
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.500,2.370],
      "number_observations": 14441,
      "number_observations_unique": 9249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.762
        },
        {
          "type": "R(meas)",
          "value": 1.078
        },
        {
          "type": "R(pim)",
          "value": 0.762
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.457
        }
      ]
    },
    {
      "resolution_limits": [75.240,7.510],
      "number_observations": 6510,
      "number_observations_unique": 2078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	75.240	75.240
High resolution limit [Å]	2.370	7.510
R(merge)	0.1360	0.0650
R(meas)	0.1650	0.0770
R(pim)	0.0920	0.0420
CC(1/2)	0.988	0.990
Completeness [%]	96.3	96.1
Multiplicity	2.8	3.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
75.240	-	7.510	0.0650	0.0770	0.0420	0.990	96.1	3.1
2.500	-	2.370	0.7620	1.0780	0.7620	0.457	92.3	1.6