Data quality metrics extracted from 13sf.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": "8b15c2b511f290dbfae645fcb10a4d51",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.588,
    "b": 47.937,
    "c": 70.844,
    "alpha": 90.00,
    "beta": 90.82,
    "gamma": 90.00
  },
  "wavelengths": [0.92205],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.700,1.710],
    "number_observations": 224238,
    "number_observations_unique": 32591,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.324
      },
      {
        "type": "R(meas)",
        "value": 0.351
      },
      {
        "type": "R(pim)",
        "value": 0.133
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 1627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.776
        },
        {
          "type": "R(meas)",
          "value": 5.164
        },
        {
          "type": "R(pim)",
          "value": 1.950
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.456
        }
      ]
    },
    {
      "resolution_limits": [39.700,9.030],
      "number_observations_unique": 247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 27.000
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    }
  ]

}
  

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


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