Data quality metrics extracted from 4s2l.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": "b35c5f36ac61a1ae6506f53551cf796a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.87,
    "b": 125.75,
    "c": 49.71,
    "alpha": 90.00,
    "beta": 116.78,
    "gamma": 90.00
  },
  "wavelengths": [0.99700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.17,1.72],
    "number_observations_unique": 51864,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 10.4
      },
      {
        "type": "Completeness",
        "value": 86.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.72],
      "number_observations_unique": 7532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [38.17,5.44],
      "number_observations_unique": 1676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 23.7
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    }
  ]

}
  

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


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