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

Data quality metrics extracted from 5pmc.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": "e26b6c4f3305c7dda2484fc9fc05510e",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.586,
    "b": 71.586,
    "c": 150.541,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.460,1.580],
    "number_observations": 698783,
    "number_observations_unique": 54662,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(meas)",
        "value": 0.070
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 23.200
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 12.800
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.580],
      "number_observations": 26223,
      "number_observations_unique": 2465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.040
        },
        {
          "type": "R(meas)",
          "value": 1.090
        },
        {
          "type": "R(pim)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [29.460,8.640],
      "number_observations": 4735,
      "number_observations_unique": 416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 71.800
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	29.460	29.460
High resolution limit [Å]	1.580	8.640
R(merge)	0.0670	0.0310
R(meas)	0.0700	0.0320
R(pim)	0.0200	0.0100
CC(1/2)	1.000	0.999
Completeness [%]	99.6	97.7
Multiplicity	12.8	11.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
29.460	-	8.640	0.0310	0.0320	0.0100	0.999	97.7	11.4
1.600	-	1.580	1.0400	1.0900	0.3210	0.785	91.8	10.6