Data quality metrics extracted from 6een.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": "a92c96bba67da8c113d55b30b4aab33d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.347,
    "b": 51.647,
    "c": 51.972,
    "alpha": 118.12,
    "beta": 97.21,
    "gamma": 96.00
  },
  "wavelengths": [0.95374],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.920,2.010],
    "number_observations": 50507,
    "number_observations_unique": 25127,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 9.000
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 2.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.060,2.010],
      "number_observations": 2884,
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    },
    {
      "resolution_limits": [44.920,8.980],
      "number_observations": 544,
      "number_observations_unique": 285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 24.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    }
  ]

}
  

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


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