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

Data quality metrics extracted from 8hq4.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": "8022f25658d022c457393be223ba3970",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 106.08,
    "b": 106.08,
    "c": 304.00,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.060,2.120],
    "number_observations": 2605400,
    "number_observations_unique": 99275,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "R(meas)",
        "value": 0.136
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 16.500
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 26.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 198874,
      "number_observations_unique": 7240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.140
        },
        {
          "type": "R(meas)",
          "value": 2.180
        },
        {
          "type": "R(pim)",
          "value": 0.412
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.677
        }
      ]
    },
    {
      "resolution_limits": [32.060,9.480],
      "number_observations": 26161,
      "number_observations_unique": 1272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 37.500
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 20.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	32.060	32.060
High resolution limit [Å]	2.120	9.480
R(merge)	0.1330	0.0790
R(meas)	0.1360	0.0810
R(pim)	0.0270	0.0170
CC(1/2)	0.999	0.997
Completeness [%]	99.9	97.5
Multiplicity	26.2	20.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
32.060	-	9.480	0.0790	0.0810	0.0170	0.997	97.5	20.6
2.180	-	2.120	2.1400	2.1800	0.4120	0.677	100.0	27.5