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

Data quality metrics extracted from 8a1h.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": "e9471d1c872086ec5290b9ffacbacc7c",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 199.687,
    "b": 199.687,
    "c": 76.996,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00003],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.6,1.65],
    "number_observations_unique": 108011,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06137
      },
      {
        "type": "R(meas)",
        "value": 0.06433
      },
      {
        "type": "R(pim)",
        "value": 0.01912
      },
      {
        "type": "I/SigI",
        "value": 25.34
      },
      {
        "type": "Completeness",
        "value": 99.97
      },
      {
        "type": "Redundancy",
        "value": 11
      },
      {
        "type": "CC(1/2)",
        "value": 1.00
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.65],
      "number_observations_unique": 10661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7395
        },
        {
          "type": "R(meas)",
          "value": 0.7853
        },
        {
          "type": "R(pim)",
          "value": 0.2609
        },
        {
          "type": "I/SigI",
          "value": 2.73
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 8.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	34.600	1.710
High resolution limit [Å]	1.650	1.650
R(merge)	0.0614	0.7395
R(meas)	0.0643	0.7853
R(pim)	0.0191	0.2609
CC(1/2)	1.000	0.844
Completeness [%]	100.0	100.0
Multiplicity	11.0	8.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.710	-	1.650	0.7395	0.7853	0.2609	0.844	100.0	8.7