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

Data quality metrics extracted from 5sc7.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": "cdfa61c8ecb28790b8de32ed4b70b99a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 31.209,
    "b": 82.106,
    "c": 32.401,
    "alpha": 90.00,
    "beta": 118.26,
    "gamma": 90.00
  },
  "wavelengths": [0.91808],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.053,1.197],
    "number_observations": 105651,
    "number_observations_unique": 33804,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 11.200
      },
      {
        "type": "Completeness",
        "value": 85.200
      },
      {
        "type": "Redundancy",
        "value": 3.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.306,1.197],
      "number_observations": 2936,
      "number_observations_unique": 1691,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "R(pim)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 32.200
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [41.053,3.593],
      "number_observations": 5901,
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 35.200
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	41.053	41.053
High resolution limit [Å]	1.197	3.593
R(meas)	0.0640	0.0330
R(pim)	0.0350	0.0170
CC(1/2)	0.999	0.999
Completeness [%]	85.2	99.2
Multiplicity	3.1	3.5

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

Resolution [Å]			R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
41.053	-	3.593	0.0330	0.0170	0.999	99.2	3.5
1.306	-	1.197	0.4660	0.3160	0.771	32.2	1.7