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

Data quality metrics extracted from 5rar.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": "42234dca426d6153c1e595881386b8c9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.750,
    "b": 93.410,
    "c": 94.215,
    "alpha": 90.00,
    "beta": 107.83,
    "gamma": 90.00
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.380,1.470],
    "number_observations": 540576,
    "number_observations_unique": 157969,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(meas)",
        "value": 0.042
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 17.200
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.510,1.470],
      "number_observations": 36278,
      "number_observations_unique": 11294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.003
        },
        {
          "type": "R(meas)",
          "value": 1.202
        },
        {
          "type": "R(pim)",
          "value": 0.653
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.520
        }
      ]
    },
    {
      "resolution_limits": [47.380,6.570],
      "number_observations": 6755,
      "number_observations_unique": 1852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 73.200
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	47.380	47.380
High resolution limit [Å]	1.470	6.570
R(merge)	0.0360	0.0180
R(meas)	0.0420	0.0210
R(pim)	0.0230	0.0110
CC(1/2)	0.999	0.999
Completeness [%]	98.0	98.9
Multiplicity	3.4	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
47.380	-	6.570	0.0180	0.0210	0.0110	0.999	98.9	3.6
1.510	-	1.470	1.0030	1.2020	0.6530	0.520	95.5	3.2