Data quality metrics extracted from 6lqw.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": "422a4c3ac9ccc7ac19009c3eb85f752a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.295,
    "b": 96.732,
    "c": 83.931,
    "alpha": 90.000,
    "beta": 90.304,
    "gamma": 90.000
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.64,2.59],
    "number_observations_unique": 40278,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.12
      },
      {
        "type": "R(meas)",
        "value": 0.14
      },
      {
        "type": "R(pim)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 6.5
      },
      {
        "type": "Completeness",
        "value": 98.74
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.98
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.67,2.59],
      "number_observations_unique": 3537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "R(meas)",
          "value": 0.521
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 88
        },
        {
          "type": "CC(1/2)",
          "value": 0.84
        }
      ]
    }
  ]

}
  

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


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