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

Data quality metrics extracted from 5ryh.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": "29f9fb320d8db9927cd47b3d0b29db3f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 62.64,
    "b": 79.04,
    "c": 89.65,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91589],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.040,1.720],
    "number_observations": 311233,
    "number_observations_unique": 48040,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.207
      },
      {
        "type": "R(meas)",
        "value": 0.225
      },
      {
        "type": "R(pim)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.720],
      "number_observations": 23703,
      "number_observations_unique": 3535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.205
        },
        {
          "type": "R(meas)",
          "value": 2.392
        },
        {
          "type": "R(pim)",
          "value": 0.918
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [79.040,7.690],
      "number_observations": 3918,
      "number_observations_unique": 633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 28.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	79.040	79.040
High resolution limit [Å]	1.720	7.690
R(merge)	0.2070	0.0460
R(meas)	0.2250	0.0500
R(pim)	0.0880	0.0200
CC(1/2)	0.994	0.998
Completeness [%]	100.0	100.0
Multiplicity	6.5	6.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
79.040	-	7.690	0.0460	0.0500	0.0200	0.998	100.0	6.2
1.760	-	1.720	2.2050	2.3920	0.9180	0.603	100.0	6.7