Data quality metrics extracted from 4hs1.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": "5b144e32994c7d439179b9a68d0f6d4b",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 51.595,
    "b": 47.705,
    "c": 26.050,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.71255],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [23.853,0.87],
    "number_observations_unique": 53538,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 16.4
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 9.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [0.92,0.87],
      "number_observations_unique": 7648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.94
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [23.85,2.75],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 59.6
        },
        {
          "type": "Redundancy",
          "value": 12.6
        }
      ]
    }
  ]

}
  

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


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