Data quality metrics extracted from 9at5.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": "361e7e39b79cc2c3617f0b597befbc53",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.355,
    "b": 98.390,
    "c": 58.945,
    "alpha": 90.00,
    "beta": 107.97,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.19,1.45],
    "number_observations": 737784,
    "number_observations_unique": 104927,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 15.7
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.47,1.45],
      "number_observations": 33534,
      "number_observations_unique": 5122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.278
        },
        {
          "type": "R(meas)",
          "value": 1.388
        },
        {
          "type": "R(pim)",
          "value": 0.535
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.670
        }
      ]
    }
  ]

}
  

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


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