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

Data quality metrics extracted from 6ysg.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": "6eabf7a7412001c698ec44de8a38d41a",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 321.119,
    "b": 321.119,
    "c": 104.966,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98674],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.780,2.540],
    "number_observations": 1143007,
    "number_observations_unique": 133090,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 12.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 227759,
      "number_observations_unique": 27461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.341
        },
        {
          "type": "R(meas)",
          "value": 1.431
        },
        {
          "type": "R(pim)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        }
      ]
    },
    {
      "resolution_limits": [83.780,6.720],
      "number_observations": 62742,
      "number_observations_unique": 7181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 38.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	83.780	83.780
High resolution limit [Å]	2.540	6.720
R(merge)	0.1130	0.0320
R(meas)	0.1200	0.0340
R(pim)	0.0410	0.0120
CC(1/2)	0.999	0.999
Completeness [%]	100.0	100.0
Multiplicity	8.6	8.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
83.780	-	6.720	0.0320	0.0340	0.0120	0.999	100.0	8.7
2.740	-	2.540	1.3410	1.4310	0.4950	0.638	100.0	8.3