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

Data quality metrics extracted from 8d4z.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": "87898da63a3da46b0988a34f4fc530e5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.235,
    "b": 65.506,
    "c": 85.086,
    "alpha": 90.0,
    "beta": 94.7,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70.000,2.260],
    "number_observations": 127599,
    "number_observations_unique": 36172,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.260],
      "number_observations": 9756,
      "number_observations_unique": 3202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "R(meas)",
          "value": 0.552
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [70.000,9.040],
      "number_observations": 2036,
      "number_observations_unique": 615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 30.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	70.000	70.000
High resolution limit [Å]	2.260	9.040
R(merge)	0.0430	0.0320
R(meas)	0.0510	0.0390
R(pim)	0.0260	0.0210
CC(1/2)	0.998	0.996
Completeness [%]	99.6	99.7
Multiplicity	3.5	3.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
70.000	-	9.040	0.0320	0.0390	0.0210	0.996	99.7	3.3
2.330	-	2.260	0.4570	0.5520	0.3030	0.878	96.6	3.0