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

Data quality metrics extracted from 5cdq.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": "e70e5b620bbe1f8c0bdfb7bda96858fb",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 87.93,
    "b": 170.55,
    "c": 125.67,
    "alpha": 90.0,
    "beta": 103.3,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.990,2.950],
    "number_observations": 256079,
    "number_observations_unique": 75363,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.010,2.950],
      "number_observations": 15449,
      "number_observations_unique": 4470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.975
        },
        {
          "type": "R(pim)",
          "value": 0.613
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [19.990,14.750],
      "number_observations": 1342,
      "number_observations_unique": 373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 40.500
        },
        {
          "type": "Completeness",
          "value": 59.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	19.990	19.990
High resolution limit [Å]	2.950	14.750
R(merge)	0.1040	0.0280
R(pim)	0.0660	0.0180
CC(1/2)	0.996	0.998
Completeness [%]	99.5	59.6
Multiplicity	3.4	3.6

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
19.990	-	14.750	0.0280	0.0180	0.998	59.6	3.6
3.010	-	2.950	0.9750	0.6130	0.707	99.8	3.5