Data quality metrics extracted from 6psk.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": "0850e7068c03343de5e584eff30882fa",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 120.666,
    "b": 120.666,
    "c": 85.513,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45,2.2],
    "number_observations_unique": 19177,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 16.17
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 40.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.3,2.2],
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7795
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.23],
      "number_observations_unique": 1166,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.32,2.28],
      "number_observations_unique": 844,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.37,2.32],
      "number_observations_unique": 996,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.42,2.37],
      "number_observations_unique": 905,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.48,2.42],
      "number_observations_unique": 1003,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.55,2.48],
      "number_observations_unique": 1059,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.62,2.55],
      "number_observations_unique": 943,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.70,2.62],
      "number_observations_unique": 954,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [2.79,2.70],
      "number_observations_unique": 969,
      "quality_factors": [

      ]
    }
  ]

}
  

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


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