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

Data quality metrics extracted from 8jcs.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": "98bcd1af84ea1c353c51d95fb7ae36c0",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 31.426,
    "b": 91.466,
    "c": 64.392,
    "alpha": 90.000,
    "beta": 90.019,
    "gamma": 90.000
  },
  "wavelengths": [0.97893],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.73,1.25],
    "number_observations_unique": 97592,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "R(pim)",
        "value": 0.02
      },
      {
        "type": "I/SigI",
        "value": 24.1
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.27,1.25],
      "number_observations_unique": 3705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 75.1
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.730	1.270
High resolution limit [Å]	1.250	1.250
R(merge)	0.0510	0.2000
R(meas)	0.0550	0.2270
R(pim)	0.0200	0.1060
CC(1/2)	0.999	0.916
Completeness [%]	97.3	75.1
Multiplicity	6.9	4.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.270	-	1.250	0.2000	0.2270	0.1060	0.916	75.1	4.5