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

Data quality metrics extracted from 5eu5.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": "5399d3856bfa0db804bd72289cb6b6b8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.33,
    "b": 79.64,
    "c": 57.74,
    "alpha": 90.00,
    "beta": 116.22,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.420,1.540],
    "number_observations": 244577,
    "number_observations_unique": 67308,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(pim)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 13.000
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 17745,
      "number_observations_unique": 4962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.758
        }
      ]
    },
    {
      "resolution_limits": [43.420,6.890],
      "number_observations": 2958,
      "number_observations_unique": 787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 35.900
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.420	43.420
High resolution limit [Å]	1.540	6.890
R(merge)	0.0700	0.0300
R(pim)	0.0420	0.0170
CC(1/2)	0.997	0.998
Completeness [%]	99.6	98.2
Multiplicity	3.6	3.8

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
43.420	-	6.890	0.0300	0.0170	0.998	98.2	3.8
1.580	-	1.540	0.5820	0.3540	0.758	99.9	3.6