Data quality metrics extracted from 9s1a.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": "a1949860b8a0c54d2fbb044954ed27e1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.76,
    "b": 80.24,
    "c": 83.09,
    "alpha": 90.00,
    "beta": 90.27,
    "gamma": 90.00
  },
  "wavelengths": [0.96550],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.719,1.956],
    "number_observations_unique": 60721,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0749
      },
      {
        "type": "R(meas)",
        "value": 0.0813
      },
      {
        "type": "R(pim)",
        "value": 0.0312
      },
      {
        "type": "I/SigI",
        "value": 15.94
      },
      {
        "type": "Completeness",
        "value": 90.3
      },
      {
        "type": "Redundancy",
        "value": 6.69
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.005,1.956],
      "number_observations_unique": 3036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0300
        },
        {
          "type": "R(meas)",
          "value": 1.134
        },
        {
          "type": "R(pim)",
          "value": 0.633
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 70.4
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.423
        }
      ]
    }
  ]

}
  

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


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