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

Data quality metrics extracted from 6tvx.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": "f6fb414043ac888ba5ce12b1166b096e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 54.519,
    "b": 97.453,
    "c": 233.697,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.700,2.600],
    "number_observations": 129595,
    "number_observations_unique": 19655,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.354
      },
      {
        "type": "R(meas)",
        "value": 0.385
      },
      {
        "type": "R(pim)",
        "value": 0.149
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.720,2.600],
      "number_observations": 15321,
      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.881
        },
        {
          "type": "R(meas)",
          "value": 4.223
        },
        {
          "type": "R(pim)",
          "value": 1.653
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.234
        }
      ]
    },
    {
      "resolution_limits": [47.700,9.010],
      "number_observations": 2907,
      "number_observations_unique": 540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 39.500
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	47.700	47.700
High resolution limit [Å]	2.600	9.010
R(merge)	0.3540	0.0340
R(meas)	0.3850	0.0380
R(pim)	0.1490	0.0160
CC(1/2)	0.989	0.999
Completeness [%]	99.8	98.9
Multiplicity	6.6	5.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
47.700	-	9.010	0.0340	0.0380	0.0160	0.999	98.9	5.4
2.720	-	2.600	3.8810	4.2230	1.6530	0.234	99.9	6.5