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

Data quality metrics extracted from 5sns.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": "a3bf1a32814d18ba3e646f09f4278ec1",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 136.848,
    "b": 65.050,
    "c": 84.029,
    "alpha": 90.00,
    "beta": 92.74,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.970,2.160],
    "number_observations": 130557,
    "number_observations_unique": 39681,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "R(meas)",
        "value": 0.213
      },
      {
        "type": "R(pim)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 9773,
      "number_observations_unique": 2923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.076
        },
        {
          "type": "R(meas)",
          "value": 1.284
        },
        {
          "type": "R(pim)",
          "value": 0.694
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.504
        }
      ]
    },
    {
      "resolution_limits": [83.970,9.660],
      "number_observations": 1616,
      "number_observations_unique": 482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	83.970	83.970
High resolution limit [Å]	2.160	9.660
R(merge)	0.1780	0.0550
R(meas)	0.2130	0.0650
R(pim)	0.1160	0.0350
CC(1/2)	0.984	0.995
Completeness [%]	99.8	99.9
Multiplicity	3.3	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
83.970	-	9.660	0.0550	0.0650	0.0350	0.995	99.9	3.4
2.220	-	2.160	1.0760	1.2840	0.6940	0.504	99.8	3.3