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

Data quality metrics extracted from 5ddw.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": "6e91a916eb9e86cd290991fc4d053367",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 83.788,
    "b": 83.687,
    "c": 88.052,
    "alpha": 106.63,
    "beta": 109.09,
    "gamma": 95.07
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.250,2.300],
    "number_observations": 398069,
    "number_observations_unique": 86965,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "R(pim)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 8.100
      },
      {
        "type": "Completeness",
        "value": 92.200
      },
      {
        "type": "Redundancy",
        "value": 4.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.300],
      "number_observations": 16597,
      "number_observations_unique": 4115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.555
        },
        {
          "type": "R(pim)",
          "value": 0.296
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.760
        }
      ]
    },
    {
      "resolution_limits": [49.250,12.600],
      "number_observations": 3211,
      "number_observations_unique": 559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 16.300
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	49.250	49.250
High resolution limit [Å]	2.300	12.600
R(merge)	0.1520	0.1080
R(pim)	0.0740	0.0470
CC(1/2)	0.988	0.989
Completeness [%]	92.2	98.4
Multiplicity	4.6	5.7

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
49.250	-	12.600	0.1080	0.0470	0.989	98.4	5.7
2.340	-	2.300	0.5550	0.2960	0.760	87.5	4.0