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

Data quality metrics extracted from 5ugr.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": "4878bb2ca135d3e15d43c13694b33893",
  "space_group_name": "P 6 2 2",
  "unit_cell": {
    "a": 126.524,
    "b": 126.524,
    "c": 103.207,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.12709],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.44,1.56],
    "number_observations_unique": 62486,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 22.2
      },
      {
        "type": "Completeness",
        "value": 91.1
      },
      {
        "type": "Redundancy",
        "value": 11.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.59,1.56],
      "number_observations_unique": 2642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.522
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 79.3
        },
        {
          "type": "Redundancy",
          "value": 5.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [38.44,8.55],
      "number_observations_unique": 398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 62.0
        },
        {
          "type": "Completeness",
          "value": 80.2
        },
        {
          "type": "Redundancy",
          "value": 11.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	38.440	38.440
High resolution limit [Å]	1.560	8.550
R(merge)	0.0600	0.0310
CC(1/2)	0.999	0.998
Completeness [%]	91.1	80.2
Multiplicity	11.1	11.4

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
38.440	-	8.550	0.0310	0.998	80.2	11.4
1.590	-	1.560	0.5220	0.845	79.3	5.9