Data quality metrics extracted from 3ts5.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": "4ff58eef4ff96d47bda1ce88b7535397",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 50.811,
    "b": 68.775,
    "c": 79.418,
    "alpha": 77.33,
    "beta": 85.99,
    "gamma": 73.65
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.753,2.39],
    "number_observations_unique": 39310,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 99.05
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.39],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96.4
        }
      ]
    },
    {
      "resolution_limits": [2.7,2.59],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.26],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [4.1,3.58],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [5.17,4.1],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [50,5.17],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    }
  ]

}
  

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


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