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

Data quality metrics extracted from 7opo.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": "f571739b74691dd2e632429db2fb5276",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 170.290,
    "b": 88.621,
    "c": 160.346,
    "alpha": 90.000,
    "beta": 95.423,
    "gamma": 90.000
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.650,2.750],
    "number_observations": 437614,
    "number_observations_unique": 61675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "R(meas)",
        "value": 0.130
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 7.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.820,2.750],
      "number_observations": 32437,
      "number_observations_unique": 4548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.598
        },
        {
          "type": "R(meas)",
          "value": 1.724
        },
        {
          "type": "R(pim)",
          "value": 0.642
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.500
        }
      ]
    },
    {
      "resolution_limits": [47.650,12.300],
      "number_observations": 4719,
      "number_observations_unique": 726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 49.900
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	47.650	47.650
High resolution limit [Å]	2.750	12.300
R(merge)	0.1200	0.0280
R(meas)	0.1300	0.0300
R(pim)	0.0480	0.0120
CC(1/2)	0.998	0.999
Completeness [%]	99.5	97.9
Multiplicity	7.1	6.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
47.650	-	12.300	0.0280	0.0300	0.0120	0.999	97.9	6.5
2.820	-	2.750	1.5980	1.7240	0.6420	0.500	99.2	7.1