Data quality metrics extracted from 6s81.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": "f9cc49dd62a2216de6a22b1b759308dd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 61.108,
    "b": 133.900,
    "c": 213.100,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [133.900,1.780],
    "number_observations": 2208219,
    "number_observations_unique": 166737,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.257
      },
      {
        "type": "R(meas)",
        "value": 0.267
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 8.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.780],
      "number_observations": 294645,
      "number_observations_unique": 23946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.085
        },
        {
          "type": "R(meas)",
          "value": 5.305
        },
        {
          "type": "R(pim)",
          "value": 1.488
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.474
        }
      ]
    },
    {
      "resolution_limits": [133.900,5.640],
      "number_observations": 72032,
      "number_observations_unique": 5711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 30.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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