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

Data quality metrics extracted from 5qj9.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": "3ac3edfeda2de210539b81709680107a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.594,
    "b": 59.884,
    "c": 79.674,
    "alpha": 79.45,
    "beta": 81.18,
    "gamma": 75.37
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [77.820,1.850],
    "number_observations": 124530,
    "number_observations_unique": 71290,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "R(meas)",
        "value": 0.068
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 96.500
      },
      {
        "type": "Redundancy",
        "value": 1.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 9217,
      "number_observations_unique": 5223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.810
        },
        {
          "type": "R(pim)",
          "value": 0.573
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.674
        }
      ]
    },
    {
      "resolution_limits": [77.820,8.270],
      "number_observations": 1558,
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 22.700
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	77.820	77.820
High resolution limit [Å]	1.850	8.270
R(merge)	0.0480	0.0230
R(meas)	0.0680	0.0320
R(pim)	0.0480	0.0230
CC(1/2)	0.997	0.997
Completeness [%]	96.5	99.0
Multiplicity	1.7	1.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
77.820	-	8.270	0.0230	0.0320	0.0230	0.997	99.0	1.9
1.900	-	1.850	0.5730	0.8100	0.5730	0.674	95.4	1.8