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

Data quality metrics extracted from 6i1s.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": "e3829f8d80e78a1a5456f2c20d23b0c5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.309,
    "b": 108.599,
    "c": 114.389,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.32,1.52],
    "number_observations_unique": 85856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 5.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.52],
      "number_observations_unique": 4196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.98
        },
        {
          "type": "R(meas)",
          "value": 1.19
        },
        {
          "type": "R(pim)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.635
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	41.320	1.550
High resolution limit [Å]	1.520	1.520
R(merge)	0.0740	0.9800
R(meas)	0.0890	1.1900
R(pim)	0.0500	0.6650
CC(1/2)	0.998	0.635
Completeness [%]	100.0	99.9
Multiplicity	5.8	5.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.550	-	1.520	0.9800	1.1900	0.6650	0.635	99.9	5.8