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

Data quality metrics extracted from 5pu5.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": "8d2d8fdf477715fa248560c267ac3dfb",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.465,
    "b": 56.578,
    "c": 101.791,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.100,1.550],
    "number_observations": 310757,
    "number_observations_unique": 45831,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "R(meas)",
        "value": 0.054
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 22.100
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.550],
      "number_observations": 22181,
      "number_observations_unique": 3322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.836
        },
        {
          "type": "R(meas)",
          "value": 0.906
        },
        {
          "type": "R(pim)",
          "value": 0.345
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    },
    {
      "resolution_limits": [29.100,6.930],
      "number_observations": 3840,
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 87.600
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	29.100	29.100
High resolution limit [Å]	1.550	6.930
R(merge)	0.0500	0.0190
R(meas)	0.0540	0.0210
R(pim)	0.0210	0.0080
CC(1/2)	1.000	1.000
Completeness [%]	97.1	98.4
Multiplicity	6.8	6.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
29.100	-	6.930	0.0190	0.0210	0.0080	1.000	98.4	6.3
1.590	-	1.550	0.8360	0.9060	0.3450	0.786	96.0	6.7