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

Data quality metrics extracted from 5s6x.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": "ca563cb23b43ea3422b082307a0a9983",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 150.478,
    "b": 150.478,
    "c": 111.250,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91270],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [84.610,2.320],
    "number_observations": 636490,
    "number_observations_unique": 62008,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.291
      },
      {
        "type": "R(meas)",
        "value": 0.307
      },
      {
        "type": "R(pim)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 10.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.320],
      "number_observations": 88638,
      "number_observations_unique": 9017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.042
        },
        {
          "type": "R(meas)",
          "value": 3.211
        },
        {
          "type": "R(pim)",
          "value": 1.022
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.448
        }
      ]
    },
    {
      "resolution_limits": [84.610,7.330],
      "number_observations": 19496,
      "number_observations_unique": 2034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 21.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	84.610	84.610
High resolution limit [Å]	2.320	7.330
R(merge)	0.2910	0.0980
R(meas)	0.3070	0.1040
R(pim)	0.0960	0.0330
CC(1/2)	0.994	0.996
Completeness [%]	100.0	99.8
Multiplicity	10.3	9.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
84.610	-	7.330	0.0980	0.1040	0.0330	0.996	99.8	9.6
2.440	-	2.320	3.0420	3.2110	1.0220	0.448	100.0	9.8