Data quality metrics extracted from 13sx.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": "ce6142bfcdf7c74408ae90b02d92e36e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.580,
    "b": 48.033,
    "c": 70.679,
    "alpha": 90.0,
    "beta": 90.9,
    "gamma": 90.0
  },
  "wavelengths": [0.92205],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.730,1.360],
    "number_observations": 388113,
    "number_observations_unique": 62683,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "R(meas)",
        "value": 0.118
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 6.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.380,1.360],
      "number_observations_unique": 2590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.736
        },
        {
          "type": "R(meas)",
          "value": 2.028
        },
        {
          "type": "R(pim)",
          "value": 1.014
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 81.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.351
        }
      ]
    },
    {
      "resolution_limits": [39.730,7.450],
      "number_observations_unique": 427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 46.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    }
  ]

}
  

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


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