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

Data quality metrics extracted from 5pys.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": "0472be40d0399601fd2ac37e2032bcfc",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.62,
    "b": 45.64,
    "c": 83.75,
    "alpha": 90.00,
    "beta": 101.81,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.130,2.090],
    "number_observations": 81058,
    "number_observations_unique": 25225,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "R(meas)",
        "value": 0.171
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 14.300
      },
      {
        "type": "Completeness",
        "value": 89.400
      },
      {
        "type": "Redundancy",
        "value": 3.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.935
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.090],
      "number_observations": 5072,
      "number_observations_unique": 1801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.826
        },
        {
          "type": "R(meas)",
          "value": 1.029
        },
        {
          "type": "R(pim)",
          "value": 0.602
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 87.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.589
        }
      ]
    },
    {
      "resolution_limits": [39.130,9.350],
      "number_observations": 1160,
      "number_observations_unique": 341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 48.200
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.130	39.130
High resolution limit [Å]	2.090	9.350
R(merge)	0.1380	0.0360
R(meas)	0.1710	0.0440
R(pim)	0.0990	0.0240
CC(1/2)	0.935	0.996
Completeness [%]	89.4	97.2
Multiplicity	3.2	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
39.130	-	9.350	0.0360	0.0440	0.0240	0.996	97.2	3.4
2.140	-	2.090	0.8260	1.0290	0.6020	0.589	87.9	2.8