Data quality metrics extracted from 4s1e.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": "56198334ffce5a9b4cbe8ef7cc869bd5",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 48.619,
    "b": 48.619,
    "c": 141.040,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,2.22],
    "number_observations_unique": 16104,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 23.8
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 5.91
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.30,2.22],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93.7
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.30],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.39],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.50],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.63],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.79],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    }
  ]

}
  

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


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