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

Data quality metrics extracted from 5snj.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": "363294df7404b5ec1786affef388637c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 138.134,
    "b": 65.543,
    "c": 84.434,
    "alpha": 90.00,
    "beta": 93.35,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [84.290,1.700],
    "number_observations": 252391,
    "number_observations_unique": 82316,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.099
      },
      {
        "type": "R(pim)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 12983,
      "number_observations_unique": 5707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 1.113
        },
        {
          "type": "R(pim)",
          "value": 0.680
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.419
        }
      ]
    },
    {
      "resolution_limits": [84.290,7.600],
      "number_observations": 3134,
      "number_observations_unique": 989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 25.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	84.290	84.290
High resolution limit [Å]	1.700	7.600
R(merge)	0.0820	0.0330
R(meas)	0.0990	0.0400
R(pim)	0.0550	0.0220
CC(1/2)	0.995	0.990
Completeness [%]	99.3	99.9
Multiplicity	3.1	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
84.290	-	7.600	0.0330	0.0400	0.0220	0.990	99.9	3.2
1.740	-	1.700	0.8740	1.1130	0.6800	0.419	94.1	2.3