Data quality metrics extracted from 4k1e.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": "033dd4010ca75fe3d2c0cdfebd4f4c5b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.780,
    "b": 63.306,
    "c": 41.181,
    "alpha": 90.00,
    "beta": 115.66,
    "gamma": 90.00
  },
  "wavelengths": [0.95369],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.12,1.12],
    "number_observations_unique": 70424,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.12],
      "number_observations_unique": 10290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.726
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [37.12,3.54],
      "number_observations_unique": 2134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 17.4
        },
        {
          "type": "Completeness",
          "value": 92.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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