Data quality metrics extracted from 6pq6.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": "bc1cc8ca3580faca5db6c6f3b049bcc7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.46,
    "b": 51.38,
    "c": 78.93,
    "alpha": 90.00,
    "beta": 92.49,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.050,1.6580],
    "number_observations_unique": 41800,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 12.300
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 6.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.690,1.660],
      "number_observations": 9875,
      "number_observations_unique": 1925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.662
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "R(pim)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    },
    {
      "resolution_limits": [43.050,9.080],
      "number_observations": 1534,
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 28.200
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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