Data quality metrics extracted from 6xyl.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": "f73290388316b0c5146315945a364da4",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 82.441,
    "b": 82.441,
    "c": 421.254,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.810,3.150],
    "number_observations": 454379,
    "number_observations_unique": 55218,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.322
      },
      {
        "type": "R(meas)",
        "value": 0.345
      },
      {
        "type": "R(pim)",
        "value": 0.121
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 8.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.240,3.150],
      "number_observations": 37816,
      "number_observations_unique": 4518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.136
        },
        {
          "type": "R(meas)",
          "value": 2.277
        },
        {
          "type": "R(pim)",
          "value": 0.783
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.681
        }
      ]
    },
    {
      "resolution_limits": [46.810,13.370],
      "number_observations": 5083,
      "number_observations_unique": 722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 19.700
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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