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

Data quality metrics extracted from 5pwt.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": "7cbdaf6690e8d42071e90305fbfa1ef4",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.861,
    "b": 45.430,
    "c": 83.481,
    "alpha": 90.00,
    "beta": 102.14,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.500,1.580],
    "number_observations": 217897,
    "number_observations_unique": 62702,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.066
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 15.600
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.620,1.580],
      "number_observations": 15966,
      "number_observations_unique": 4498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "R(meas)",
          "value": 0.831
        },
        {
          "type": "R(pim)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [28.500,7.060],
      "number_observations": 2607,
      "number_observations_unique": 759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 63.700
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "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]	28.500	28.500
High resolution limit [Å]	1.580	7.060
R(merge)	0.0560	0.0240
R(meas)	0.0660	0.0280
R(pim)	0.0350	0.0150
CC(1/2)	0.999	0.999
Completeness [%]	97.2	95.8
Multiplicity	3.5	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
28.500	-	7.060	0.0240	0.0280	0.0150	0.999	95.8	3.4
1.620	-	1.580	0.7070	0.8310	0.4330	0.668	94.5	3.5