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

Data quality metrics extracted from 5py3.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": "bd90d191b348ef653ab6098fbd875aac",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.46,
    "b": 45.34,
    "c": 83.06,
    "alpha": 90.00,
    "beta": 102.35,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.600,1.780],
    "number_observations": 148845,
    "number_observations_unique": 43873,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 13.100
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.780],
      "number_observations": 11200,
      "number_observations_unique": 3221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "R(pim)",
          "value": 0.448
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.594
        }
      ]
    },
    {
      "resolution_limits": [42.600,7.960],
      "number_observations": 1846,
      "number_observations_unique": 544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 45.800
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	42.600	42.600
High resolution limit [Å]	1.780	7.960
R(merge)	0.0710	0.0290
R(meas)	0.0840	0.0340
R(pim)	0.0450	0.0180
CC(1/2)	0.998	0.999
Completeness [%]	98.2	98.8
Multiplicity	3.4	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
42.600	-	7.960	0.0290	0.0340	0.0180	0.999	98.8	3.4
1.830	-	1.780	0.7110	0.8430	0.4480	0.594	98.6	3.5