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

Data quality metrics extracted from 6tpo.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": "5d215b6c0a71197b33315d73ab8ea30f",
  "space_group_name": "P 43 2 2",
  "unit_cell": {
    "a": 67.245,
    "b": 67.245,
    "c": 277.104,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03322],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.280,1.860],
    "number_observations": 1316645,
    "number_observations_unique": 54867,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.157
      },
      {
        "type": "R(meas)",
        "value": 0.160
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 18.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 24.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.960,1.860],
      "number_observations": 146465,
      "number_observations_unique": 7812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.406
        },
        {
          "type": "R(meas)",
          "value": 1.444
        },
        {
          "type": "R(pim)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [69.280,5.880],
      "number_observations": 45289,
      "number_observations_unique": 2025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 43.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	69.280	69.280
High resolution limit [Å]	1.860	5.880
R(merge)	0.1570	0.0910
R(meas)	0.1600	0.0940
R(pim)	0.0330	0.0200
CC(1/2)	0.997	0.989
Completeness [%]	100.0	100.0
Multiplicity	24.0	22.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
69.280	-	5.880	0.0910	0.0940	0.0200	0.989	100.0	22.4
1.960	-	1.860	1.4060	1.4440	0.3260	0.806	100.0	18.7