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

Data quality metrics extracted from 5rhg.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": "8586b22420c425f25ad8db15aa66c0c3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 53.777,
    "b": 68.692,
    "c": 57.183,
    "alpha": 90.00,
    "beta": 92.61,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.120,1.410],
    "number_observations": 228105,
    "number_observations_unique": 78708,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 11.900
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 2.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.490,1.410],
      "number_observations": 21504,
      "number_observations_unique": 11262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "R(meas)",
          "value": 1.020
        },
        {
          "type": "R(pim)",
          "value": 0.644
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.447
        }
      ]
    },
    {
      "resolution_limits": [57.120,4.460],
      "number_observations": 8907,
      "number_observations_unique": 2599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 46.600
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	57.120	57.120
High resolution limit [Å]	1.410	4.460
R(merge)	0.0440	0.0210
R(meas)	0.0530	0.0240
R(pim)	0.0290	0.0130
CC(1/2)	0.999	0.999
Completeness [%]	98.6	99.7
Multiplicity	2.9	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
57.120	-	4.460	0.0210	0.0240	0.0130	0.999	99.7	3.4
1.490	-	1.410	0.7850	1.0200	0.6440	0.447	96.9	1.9