Data quality metrics extracted from 30fa.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "6dc7e8ef67229ad4a9ad5e91b7827805",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 77.215,
    "b": 74.066,
    "c": 91.652,
    "alpha": 90.00,
    "beta": 108.68,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [86.82,1.13],
    "number_observations": 2267105,
    "number_observations_unique": 354567,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 12.0
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "Redundancy",
        "value": 6.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.19,1.13],
      "number_observations": 195290,
      "number_observations_unique": 43345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    }
  ]

}
  

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


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