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

Data quality metrics extracted from 5s8y.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": "1f4b73ad061df04a84304fca567d0380",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 80.945,
    "b": 27.217,
    "c": 55.874,
    "alpha": 90.00,
    "beta": 99.91,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.090,1.240],
    "number_observations_unique": 27758,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 80.700
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.260,1.240],
      "number_observations_unique": 334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 20.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.510
        }
      ]
    },
    {
      "resolution_limits": [55.090,3.370],
      "number_observations_unique": 1816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 34.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.090	55.090
High resolution limit [Å]	1.240	3.370
R(merge)	0.0580	0.0420
CC(1/2)	1.000	1.000
Completeness [%]	80.7	99.7

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]
55.090	-	3.370	0.0420	1.000	99.7
1.260	-	1.240	0.4770	0.510	20.0