Data quality metrics extracted from 3u58.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": "e43dccc3011e41b7a76d3154b787f400",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 83.046,
    "b": 83.110,
    "c": 82.885,
    "alpha": 108.45,
    "beta": 111.59,
    "gamma": 108.42
  },
  "wavelengths": [0.97944],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,2.600],
    "number_observations_unique": 48660,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.103
      },
      {
        "type": "I/SigI",
        "value": 21.366
      },
      {
        "type": "Completeness",
        "value": 94.700
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.6],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.80,2.690],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.930,2.80],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.08,2.930],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.28,3.08],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.53,3.28],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.88,3.53],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [4.450,3.88],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [5.6,4.45],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [100,5.6],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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