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

Data quality metrics extracted from 8af9.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": "b2f42fcc27f3eb0a2755cdafd7dd2019",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 133.909,
    "b": 133.909,
    "c": 389.511,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97242],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.690,2.500],
    "number_observations": 1420281,
    "number_observations_unique": 72439,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.184
      },
      {
        "type": "R(meas)",
        "value": 0.189
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 12.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 19.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.550,2.500],
      "number_observations": 73144,
      "number_observations_unique": 4384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.234
        },
        {
          "type": "R(meas)",
          "value": 1.273
        },
        {
          "type": "R(pim)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [48.690,12.250],
      "number_observations": 11765,
      "number_observations_unique": 760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 20.700
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 15.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.690	48.690
High resolution limit [Å]	2.500	12.250
R(merge)	0.1840	0.1070
R(meas)	0.1890	0.1120
R(pim)	0.0430	0.0330
CC(1/2)	0.993	0.992
Completeness [%]	100.0	98.4
Multiplicity	19.6	15.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
48.690	-	12.250	0.1070	0.1120	0.0330	0.992	98.4	15.5
2.550	-	2.500	1.2340	1.2730	0.3100	0.927	100.0	16.7