Data quality metrics extracted from 9sop.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": "97482184476e372028bf8f1b8a7dfc76",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.229,
    "b": 44.241,
    "c": 90.530,
    "alpha": 90.00,
    "beta": 99.06,
    "gamma": 90.00
  },
  "wavelengths": [0.92205],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.85,1.95],
    "number_observations_unique": 28422,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.061
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 16.7
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [45.85,8.94],
      "number_observations_unique": 329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 30.2
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.95],
      "number_observations_unique": 1998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    }
  ]

}
  

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


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