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

Data quality metrics extracted from 5oov.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": "dfb709896601d35bc28f8cc2c5c55f39",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 100.913,
    "b": 61.661,
    "c": 53.344,
    "alpha": 90.00,
    "beta": 105.63,
    "gamma": 90.00
  },
  "wavelengths": [0.96864],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.065,1.365],
    "number_observations": 1140622,
    "number_observations_unique": 66462,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.012
      },
      {
        "type": "I/SigI",
        "value": 26.800
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 17.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.389,1.365],
      "number_observations": 36470,
      "number_observations_unique": 3197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.247
        },
        {
          "type": "R(meas)",
          "value": 1.306
        },
        {
          "type": "R(pim)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [52.065,3.705],
      "number_observations": 61142,
      "number_observations_unique": 3433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 70.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 17.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	52.065	52.065
High resolution limit [Å]	1.365	3.705
R(merge)	0.0520	0.0400
R(meas)	0.0530	0.0410
R(pim)	0.0120	0.0100
CC(1/2)	0.999	0.999
Completeness [%]	99.3	99.9
Multiplicity	17.2	17.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
52.065	-	3.705	0.0400	0.0410	0.0100	0.999	99.9	17.8
1.389	-	1.365	1.2470	1.3060	0.3850	0.819	95.7	11.4