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

Data quality metrics extracted from 5pxp.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": "b8b743ed66c9c57ebb10526c05d79dba",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.637,
    "b": 45.361,
    "c": 83.346,
    "alpha": 90.00,
    "beta": 102.18,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.450,1.860],
    "number_observations": 132289,
    "number_observations_unique": 38770,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.106
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.910,1.860],
      "number_observations": 9577,
      "number_observations_unique": 2805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "R(meas)",
          "value": 0.932
        },
        {
          "type": "R(pim)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.446
        }
      ]
    },
    {
      "resolution_limits": [28.450,8.310],
      "number_observations": 1620,
      "number_observations_unique": 472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 50.600
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.450	28.450
High resolution limit [Å]	1.860	8.310
R(merge)	0.0890	0.0250
R(meas)	0.1060	0.0300
R(pim)	0.0570	0.0160
CC(1/2)	0.997	0.999
Completeness [%]	97.9	96.5
Multiplicity	3.4	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
28.450	-	8.310	0.0250	0.0300	0.0160	0.999	96.5	3.4
1.910	-	1.860	0.7850	0.9320	0.4960	0.446	97.3	3.4