Data quality metrics extracted from 3pqz.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": "63f1eba1f1d65bf70885dac9fbf93650",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.66,
    "b": 79.11,
    "c": 54.69,
    "alpha": 90.0,
    "beta": 104.4,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34,2.4],
    "number_observations_unique": 15617,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 93.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.62,2.41],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 92
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.62],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93
        }
      ]
    },
    {
      "resolution_limits": [3.25,2.88],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93.1
        }
      ]
    },
    {
      "resolution_limits": [5.4,3.82],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93
        }
      ]
    },
    {
      "resolution_limits": [34,5.4],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 91
        }
      ]
    }
  ]

}
  

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


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