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

Data quality metrics extracted from 9ddr.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": "2798376b7de4212d9cd48875ed60607b",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 97.556,
    "b": 97.556,
    "c": 202.148,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.42,2.15],
    "number_observations_unique": 31750,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.01534
      },
      {
        "type": "R(meas)",
        "value": 0.02169
      },
      {
        "type": "R(pim)",
        "value": 0.01534
      },
      {
        "type": "I/SigI",
        "value": 31.10
      },
      {
        "type": "Completeness",
        "value": 99.89
      },
      {
        "type": "Redundancy",
        "value": 2
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.227,2.15],
      "number_observations_unique": 3105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2874
        },
        {
          "type": "Completeness",
          "value": 99.94
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	47.420	2.227
High resolution limit [Å]	2.150	2.150
R(merge)	0.0153	0.2874
R(meas)	0.0217	-
R(pim)	0.0153	-
CC(1/2)	1.000	0.894
Completeness [%]	99.9	99.9
Multiplicity	2.0	-

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]
2.227	-	2.150	0.2874	0.894	99.9