Data quality metrics extracted from 6sz0.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": "503de9693d422d15e9e55dc8fd1fec9b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.197,
    "b": 44.204,
    "c": 50.154,
    "alpha": 76.310,
    "beta": 65.696,
    "gamma": 70.744
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.39,1.738],
    "number_observations_unique": 30758,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04631
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "R(pim)",
        "value": 0.0293
      },
      {
        "type": "I/SigI",
        "value": 14.60
      },
      {
        "type": "Completeness",
        "value": 94.21
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.8,1.738],
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3377
        },
        {
          "type": "R(meas)",
          "value": 0.4005
        },
        {
          "type": "R(pim)",
          "value": 0.2129
        },
        {
          "type": "I/SigI",
          "value": 2.85
        },
        {
          "type": "Completeness",
          "value": 76.75
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    }
  ]

}
  

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


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