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

Data quality metrics extracted from 5snm.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": "158ba1a289e3fc890bb3d569552ff62a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 137.726,
    "b": 65.224,
    "c": 84.461,
    "alpha": 90.00,
    "beta": 93.53,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.940,1.630],
    "number_observations": 272151,
    "number_observations_unique": 92399,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.103
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 2.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.630],
      "number_observations": 13812,
      "number_observations_unique": 6552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.661
        },
        {
          "type": "R(meas)",
          "value": 0.877
        },
        {
          "type": "R(pim)",
          "value": 0.570
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.549
        }
      ]
    },
    {
      "resolution_limits": [58.940,7.290],
      "number_observations": 3496,
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 34.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	58.940	58.940
High resolution limit [Å]	1.630	7.290
R(merge)	0.0850	0.0250
R(meas)	0.1030	0.0310
R(pim)	0.0580	0.0170
CC(1/2)	0.996	0.999
Completeness [%]	99.1	99.9
Multiplicity	2.9	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
58.940	-	7.290	0.0250	0.0310	0.0170	0.999	99.9	3.2
1.670	-	1.630	0.6610	0.8770	0.5700	0.549	95.1	2.1