Data quality metrics extracted from 9qsw.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "899a3ee736d4d8cd55196f33be4b7881",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.026,
    "b": 63.353,
    "c": 61.088,
    "alpha": 90.000,
    "beta": 105.679,
    "gamma": 90.000
  },
  "wavelengths": [1.03272],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.104,1.68],
    "number_observations_unique": 34175,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "R(meas)",
        "value": 0.212
      },
      {
        "type": "R(pim)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [43.10,9.02],
      "number_observations_unique": 238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.68],
      "number_observations_unique": 1666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.685
        },
        {
          "type": "R(meas)",
          "value": 2.006
        },
        {
          "type": "R(pim)",
          "value": 1.073
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.536
        }
      ]
    }
  ]

}
  

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


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