Data quality metrics extracted from 6xtc.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": "46cdb8a4d16a135f1f517113b3de52a0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 120.809,
    "b": 124.182,
    "c": 133.885,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99987],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.524,2.540],
    "number_observations_unique": 66790,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.163
      },
      {
        "type": "R(meas)",
        "value": 0.169
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 15.300
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 13.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.540],
      "number_observations": 58761,
      "number_observations_unique": 4295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.788
        },
        {
          "type": "R(meas)",
          "value": 1.857
        },
        {
          "type": "R(pim)",
          "value": 0.497
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [45.520,11.920],
      "number_observations": 8613,
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "I/SigI",
          "value": 69.400
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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