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

Data quality metrics extracted from 5zmp.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": "24f9ec8341baedc39bc1e74c71a36e03",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 56.79,
    "b": 56.79,
    "c": 112.52,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.70,2.19],
    "number_observations_unique": 18344,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.214
      },
      {
        "type": "R(pim)",
        "value": 0.132
      },
      {
        "type": "I/SigI",
        "value": 8.7
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 7.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.19],
      "number_observations_unique": 1342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.130
        },
        {
          "type": "R(pim)",
          "value": 0.681
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.700	2.250
High resolution limit [Å]	2.190	2.190
R(merge)	0.2140	1.1300
R(pim)	0.1320	0.6810
Completeness [%]	99.8	99.8
Multiplicity	7.0	7.2

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

Resolution [Å]			R(merge)	R(pim)	Completeness [%]	Multiplicity
2.250	-	2.190	1.1300	0.6810	99.8	7.2