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

Data quality metrics extracted from 5q3y.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": "e9c8ec3769fb32a1bdf1fd0763ec5eae",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.74,
    "b": 57.11,
    "c": 115.03,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.510,1.450],
    "number_observations": 398236,
    "number_observations_unique": 61299,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.067
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.490,1.450],
      "number_observations": 25979,
      "number_observations_unique": 4468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.665
        },
        {
          "type": "R(meas)",
          "value": 1.831
        },
        {
          "type": "R(pim)",
          "value": 0.754
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.471
        }
      ]
    },
    {
      "resolution_limits": [57.510,6.480],
      "number_observations": 4774,
      "number_observations_unique": 799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 61.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	57.510	57.510
High resolution limit [Å]	1.450	6.480
R(merge)	0.0610	0.0240
R(meas)	0.0670	0.0270
R(pim)	0.0260	0.0110
CC(1/2)	0.999	0.999
Completeness [%]	100.0	99.9
Multiplicity	6.5	6.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
57.510	-	6.480	0.0240	0.0270	0.0110	0.999	99.9	6.0
1.490	-	1.450	1.6650	1.8310	0.7540	0.471	100.0	5.8