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

Data quality metrics extracted from 8q6h.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": "9bd4b1a142c0c677b9fafa68da083e13",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 58.839,
    "b": 67.845,
    "c": 107.033,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.303,1.940],
    "number_observations_unique": 20831,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "R(meas)",
        "value": 0.146
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 10.0
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.088,1.940],
      "number_observations_unique": 1042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.464
        },
        {
          "type": "R(meas)",
          "value": 1.598
        },
        {
          "type": "R(pim)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 64.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.516
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	57.303	2.088
High resolution limit [Å]	1.940	1.940
R(merge)	0.1340	1.4640
R(meas)	0.1460	1.5980
R(pim)	0.0570	0.6310
CC(1/2)	0.997	0.516
Completeness [%]	93.9	64.0
Multiplicity	6.5	6.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.088	-	1.940	1.4640	1.5980	0.6310	0.516	64.0	6.3