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

Data quality metrics extracted from 5pa0.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": "68d81184967453acd79ceccab18f8e51",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.103,
    "b": 53.259,
    "c": 81.013,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.500,1.260],
    "number_observations": 381283,
    "number_observations_unique": 59332,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 11.860
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.450
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.360,1.260],
      "number_observations": 4715,
      "number_observations_unique": 773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.636
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 1.870
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.250
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	44.500	1.360
High resolution limit [Å]	1.260	1.260
R(merge)	0.0820	0.6360
R(meas)	0.0910	0.0300
CC(1/2)	0.999	0.999
Completeness [%]	100.0	99.9
Multiplicity	6.5	6.3

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
1.360	-	1.260	0.6360	0.0300	0.999	99.9	6.3