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

Data quality metrics extracted from 6n4y.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": "2f03958206a08cc9509ff4b3129e310d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 95.528,
    "b": 158.389,
    "c": 111.963,
    "alpha": 90.00,
    "beta": 101.93,
    "gamma": 90.00
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.600,3.260],
    "number_observations": 174911,
    "number_observations_unique": 49878,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.132
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.926
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.370,3.260],
      "number_observations": 15021,
      "number_observations_unique": 4389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.819
        },
        {
          "type": "R(meas)",
          "value": 0.969
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.646
        }
      ]
    },
    {
      "resolution_limits": [39.600,13.050],
      "number_observations": 2497,
      "number_observations_unique": 778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.700
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.600	39.600
High resolution limit [Å]	3.260	13.050
R(merge)	0.1320	0.0460
R(meas)	0.1560	0.0560
R(pim)	0.0830	0.0320
CC(1/2)	0.926	0.982
Completeness [%]	98.4	94.2
Multiplicity	3.5	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
39.600	-	13.050	0.0460	0.0560	0.0320	0.982	94.2	3.2
3.370	-	3.260	0.8190	0.9690	0.5120	0.646	94.0	3.4