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

Data quality metrics extracted from 5pym.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": "d7fddf695ff3f519cfa159fdb02fed47",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.83,
    "b": 45.57,
    "c": 83.72,
    "alpha": 90.00,
    "beta": 101.61,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.540,1.700],
    "number_observations": 156230,
    "number_observations_unique": 47881,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 91.600
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 13312,
      "number_observations_unique": 3776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "R(meas)",
          "value": 0.700
        },
        {
          "type": "R(pim)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.735
        }
      ]
    },
    {
      "resolution_limits": [45.540,7.600],
      "number_observations": 2072,
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 25.500
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.540	45.540
High resolution limit [Å]	1.700	7.600
R(merge)	0.0720	0.0330
R(meas)	0.0860	0.0390
R(pim)	0.0470	0.0200
CC(1/2)	0.997	0.997
Completeness [%]	91.6	94.4
Multiplicity	3.3	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
45.540	-	7.600	0.0330	0.0390	0.0200	0.997	94.4	3.4
1.740	-	1.700	0.5930	0.7000	0.3680	0.735	98.6	3.5