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

Data quality metrics extracted from 6s4g.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": "b51dbca48fcaac0d9d1da4357f0be8e8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 60.909,
    "b": 61.973,
    "c": 118.810,
    "alpha": 75.07,
    "beta": 81.31,
    "gamma": 75.30
  },
  "wavelengths": [0.98400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.040,1.670],
    "number_observations": 413858,
    "number_observations_unique": 172591,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 91.900
      },
      {
        "type": "Redundancy",
        "value": 2.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.700,1.670],
      "number_observations": 18361,
      "number_observations_unique": 8079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.646
        },
        {
          "type": "R(meas)",
          "value": 0.810
        },
        {
          "type": "R(pim)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.654
        }
      ]
    },
    {
      "resolution_limits": [48.040,9.140],
      "number_observations": 2771,
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 10.900
        },
        {
          "type": "Completeness",
          "value": 86.100
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.040	48.040
High resolution limit [Å]	1.670	9.140
R(merge)	0.0910	0.0670
R(meas)	0.1110	0.0770
R(pim)	0.0610	0.0380
CC(1/2)	0.993	0.995
Completeness [%]	91.9	86.1
Multiplicity	2.4	2.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
48.040	-	9.140	0.0670	0.0770	0.0380	0.995	86.1	2.8
1.700	-	1.670	0.6460	0.8100	0.4800	0.654	87.0	2.3