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

Data quality metrics extracted from 5q2g.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": "3dde96e64e8cfa89947fcf9c5dc5d2f8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.883,
    "b": 58.337,
    "c": 114.451,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [114.450,1.490],
    "number_observations": 369846,
    "number_observations_unique": 57254,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.067
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 16.000
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.570,1.490],
      "number_observations": 53711,
      "number_observations_unique": 8252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.635
        },
        {
          "type": "R(meas)",
          "value": 0.690
        },
        {
          "type": "R(pim)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [114.450,4.700],
      "number_observations": 11615,
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 47.100
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	114.450	114.450
High resolution limit [Å]	1.490	4.700
R(merge)	0.0610	0.0330
R(meas)	0.0670	0.0370
R(pim)	0.0260	0.0150
CC(1/2)	0.999	0.999
Completeness [%]	98.9	99.6
Multiplicity	6.5	5.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
114.450	-	4.700	0.0330	0.0370	0.0150	0.999	99.6	5.7
1.570	-	1.490	0.6350	0.6900	0.2670	0.896	99.3	6.5