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

Data quality metrics extracted from 6zd1.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": "fe3f65a2fb100dc24b8f724931200710",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 65.798,
    "b": 65.798,
    "c": 387.948,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.78,2.467],
    "number_observations_unique": 54095,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1502
      },
      {
        "type": "R(meas)",
        "value": 0.1626
      },
      {
        "type": "R(pim)",
        "value": 0.0617
      },
      {
        "type": "I/SigI",
        "value": 10.47
      },
      {
        "type": "Completeness",
        "value": 85.11
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.555,2.467],
      "number_observations_unique": 996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.652
        },
        {
          "type": "R(meas)",
          "value": 1.804
        },
        {
          "type": "R(pim)",
          "value": 0.507
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 45.9
        },
        {
          "type": "Redundancy",
          "value": 12.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.543
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.780	2.555
High resolution limit [Å]	2.467	2.467
R(merge)	0.1502	1.6520
R(meas)	0.1626	1.8040
R(pim)	0.0617	0.5070
CC(1/2)	0.991	0.543
Completeness [%]	85.1	45.9
Multiplicity	6.8	12.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.555	-	2.467	1.6520	1.8040	0.5070	0.543	45.9	12.6