Data quality metrics extracted from 4u1k.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": "cdc62b2398255e311c19cdd6eaef5920",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.27,
    "b": 49.13,
    "c": 107.46,
    "alpha": 91.37,
    "beta": 93.57,
    "gamma": 95.75
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.860,2.090],
    "number_observations": 107642,
    "number_observations_unique": 54249,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 2.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.983
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.090],
      "number_observations": 8017,
      "number_observations_unique": 3935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [48.860,9.350],
      "number_observations": 1286,
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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