Data quality metrics extracted from 9ksa.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": "c93cf19d3f0eb6e00116e465973517d0",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 104.596,
    "b": 58.701,
    "c": 105.855,
    "alpha": 90.00,
    "beta": 104.79,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.178],
    "number_observations_unique": 65292,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1080
      },
      {
        "type": "I/SigI",
        "value": 18.07
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 6.36
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [50.00,9.56],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0679
        },
        {
          "type": "CC(1/2)",
          "value": 0.9925
        }
      ]
    },
    {
      "resolution_limits": [9.56,6.83],
      "number_observations_unique": 8729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0706
        },
        {
          "type": "CC(1/2)",
          "value": 0.9964
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.18],
      "number_observations_unique": 4716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4276
        },
        {
          "type": "CC(1/2)",
          "value": 0.8858
        }
      ]
    }
  ]

}
  

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


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