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

Data quality metrics extracted from 5oad.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": "3ea2ab83c51c25844f949a63ce6c4469",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 73.171,
    "b": 118.460,
    "c": 123.770,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91739],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.36,2.1],
    "number_observations_unique": 62269,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.125
      },
      {
        "type": "I/SigI",
        "value": 5.4
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 4.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.10],
      "number_observations_unique": 4602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.020
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.529
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	33.360	2.150
High resolution limit [Å]	2.100	2.100
R(merge)	0.1250	1.0200
CC(1/2)	0.994	0.529
Completeness [%]	98.3	99.5
Multiplicity	4.2	4.1

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.150	-	2.100	1.0200	0.529	99.5	4.1