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

Data quality metrics extracted from 6ufp.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": "fac713b14fbe47d0a6a91a30856a729c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 101.424,
    "b": 102.108,
    "c": 126.690,
    "alpha": 90.00,
    "beta": 106.46,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [121.500,1.7370],
    "number_observations_unique": 251763,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "R(meas)",
        "value": 0.049
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.770,1.740],
      "number_observations": 40513,
      "number_observations_unique": 11559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.216
        },
        {
          "type": "R(meas)",
          "value": 1.431
        },
        {
          "type": "R(pim)",
          "value": 0.742
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.441
        }
      ]
    },
    {
      "resolution_limits": [121.500,9.510],
      "number_observations": 6174,
      "number_observations_unique": 1596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 55.100
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	121.500	121.500
High resolution limit [Å]	1.737	9.510
R(merge)	0.0420	0.0200
R(meas)	0.0490	0.0230
R(pim)	0.0250	0.0110
CC(1/2)	0.999	0.999
Completeness [%]	98.9	97.2
Multiplicity	3.7	3.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
121.500	-	9.510	0.0200	0.0230	0.0110	0.999	97.2	3.9
1.770	-	1.740	1.2160	1.4310	0.7420	0.441	92.3	3.5