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

Data quality metrics extracted from 7lod.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": "bbad49e9ce7280d80318fca9ae37bbfa",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 60.209,
    "b": 60.209,
    "c": 96.185,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95386],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [96.180,1.020],
    "number_observations": 1769877,
    "number_observations_unique": 100875,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.040
      },
      {
        "type": "R(meas)",
        "value": 0.041
      },
      {
        "type": "R(pim)",
        "value": 0.010
      },
      {
        "type": "I/SigI",
        "value": 28.500
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 17.500
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.040,1.020],
      "number_observations": 30337,
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.613
        },
        {
          "type": "R(meas)",
          "value": 2.792
        },
        {
          "type": "R(pim)",
          "value": 0.962
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 76.400
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.361
        }
      ]
    },
    {
      "resolution_limits": [96.180,5.590],
      "number_observations": 13210,
      "number_observations_unique": 739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "I/SigI",
          "value": 133.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 17.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	96.180	96.180
High resolution limit [Å]	1.020	5.590
R(merge)	0.0400	0.0200
R(meas)	0.0410	0.0210
R(pim)	0.0100	0.0050
CC(1/2)	1.000	1.000
Completeness [%]	97.8	99.9
Multiplicity	17.5	17.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
96.180	-	5.590	0.0200	0.0210	0.0050	1.000	99.9	17.9
1.040	-	1.020	2.6130	2.7920	0.9620	0.361	76.4	7.9