Data quality metrics extracted from 6xqa.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": "4fd85930c752b998c79bee051dce585b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.066,
    "b": 122.966,
    "c": 86.590,
    "alpha": 90.00,
    "beta": 103.39,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.810,2.160],
    "number_observations": 188348,
    "number_observations_unique": 49524,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.230,2.160],
      "number_observations": 15744,
      "number_observations_unique": 4188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [44.810,8.920],
      "number_observations": 2556,
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 49.700
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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