Data quality metrics extracted from 4pq1.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": "fc5648612b35c6ebd4b77413311eb590",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 78.103,
    "b": 36.162,
    "c": 62.522,
    "alpha": 90.00,
    "beta": 67.89,
    "gamma": 90.00
  },
  "wavelengths": [0.97951],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.181,2.097],
    "number_observations_unique": 18081,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 93.22
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.09],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 86
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.20],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 88
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.34],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 0.91
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.52],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.78],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.18],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99
        }
      ]
    }
  ]

}
  

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


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