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

Data quality metrics extracted from 5pxh.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": "4cf8fc22f8b0550299b696563176a4b0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.717,
    "b": 45.288,
    "c": 83.272,
    "alpha": 90.0,
    "beta": 102.4,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.380,2.250],
    "number_observations": 76631,
    "number_observations_unique": 22024,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.154
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.310,2.250],
      "number_observations": 5490,
      "number_observations_unique": 1557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.793
        },
        {
          "type": "R(meas)",
          "value": 0.934
        },
        {
          "type": "R(pim)",
          "value": 0.489
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.539
        }
      ]
    },
    {
      "resolution_limits": [28.380,10.050],
      "number_observations": 853,
      "number_observations_unique": 264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 32.000
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.380	28.380
High resolution limit [Å]	2.250	10.050
R(merge)	0.1540	0.0360
R(meas)	0.1820	0.0430
R(pim)	0.0970	0.0230
CC(1/2)	0.989	0.998
Completeness [%]	98.2	91.8
Multiplicity	3.5	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
28.380	-	10.050	0.0360	0.0430	0.0230	0.998	91.8	3.2
2.310	-	2.250	0.7930	0.9340	0.4890	0.539	95.6	3.5