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

Data quality metrics extracted from 5r5o.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": "e428986ea30c64fa3ddda30769d93e70",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.69,
    "b": 52.48,
    "c": 101.95,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.530,1.790],
    "number_observations": 166387,
    "number_observations_unique": 25856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.129
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 11740,
      "number_observations_unique": 1870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.699
        },
        {
          "type": "R(meas)",
          "value": 1.854
        },
        {
          "type": "R(pim)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.529
        }
      ]
    },
    {
      "resolution_limits": [28.530,8.010],
      "number_observations": 1948,
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 39.600
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.530	28.530
High resolution limit [Å]	1.790	8.010
R(merge)	0.1190	0.0310
R(meas)	0.1290	0.0340
R(pim)	0.0510	0.0140
CC(1/2)	0.998	0.999
Completeness [%]	99.9	98.0
Multiplicity	6.4	5.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
28.530	-	8.010	0.0310	0.0340	0.0140	0.999	98.0	5.7
1.840	-	1.790	1.6990	1.8540	0.7330	0.529	99.9	6.3