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

Data quality metrics extracted from 5py0.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": "f009ea70e951c6faf2b52ce10cc0bdb3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.522,
    "b": 45.290,
    "c": 83.192,
    "alpha": 90.00,
    "beta": 102.48,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.360,1.700],
    "number_observations": 172943,
    "number_observations_unique": 50419,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.068
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 14.600
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 12868,
      "number_observations_unique": 3702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "R(meas)",
          "value": 0.848
        },
        {
          "type": "R(pim)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.649
        }
      ]
    },
    {
      "resolution_limits": [28.360,7.610],
      "number_observations": 2033,
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 54.500
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.360	28.360
High resolution limit [Å]	1.700	7.610
R(merge)	0.0570	0.0270
R(meas)	0.0680	0.0320
R(pim)	0.0360	0.0170
CC(1/2)	0.999	0.998
Completeness [%]	98.4	97.4
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
28.360	-	7.610	0.0270	0.0320	0.0170	0.998	97.4	3.4
1.740	-	1.700	0.7150	0.8480	0.4490	0.649	97.8	3.5