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

Data quality metrics extracted from 5sm0.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": "2a87363226d594fcf9fab5b23f5a3cdf",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.669,
    "b": 68.214,
    "c": 138.551,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91788],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [138.570,2.090],
    "number_observations": 263549,
    "number_observations_unique": 38984,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.270
      },
      {
        "type": "R(meas)",
        "value": 0.293
      },
      {
        "type": "R(pim)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.965
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.090],
      "number_observations": 20660,
      "number_observations_unique": 2922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.957
        },
        {
          "type": "R(meas)",
          "value": 3.190
        },
        {
          "type": "R(pim)",
          "value": 1.189
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.410
        }
      ]
    },
    {
      "resolution_limits": [138.570,9.090],
      "number_observations": 3112,
      "number_observations_unique": 567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 33.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.841
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	138.570	138.570
High resolution limit [Å]	2.090	9.090
R(merge)	0.2700	0.0510
R(meas)	0.2930	0.0580
R(pim)	0.1120	0.0270
CC(1/2)	0.965	0.841
Completeness [%]	99.8	99.9
Multiplicity	6.8	5.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
138.570	-	9.090	0.0510	0.0580	0.0270	0.841	99.9	5.5
2.140	-	2.090	2.9570	3.1900	1.1890	0.410	97.6	7.1