Data quality metrics extracted from 13xu.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": "46594f3d296ed9edd0f2a077dbb0d938",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.477,
    "b": 83.574,
    "c": 58.932,
    "alpha": 90.00,
    "beta": 108.39,
    "gamma": 90.00
  },
  "wavelengths": [0.92202],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.470,1.340],
    "number_observations": 430529,
    "number_observations_unique": 82067,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "R(meas)",
        "value": 0.045
      },
      {
        "type": "R(pim)",
        "value": 0.018
      },
      {
        "type": "I/SigI",
        "value": 25.900
      },
      {
        "type": "Completeness",
        "value": 72.100
      },
      {
        "type": "Redundancy",
        "value": 5.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.360,1.340],
      "number_observations": 262,
      "number_observations_unique": 257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.718
        },
        {
          "type": "R(meas)",
          "value": 1.016
        },
        {
          "type": "R(pim)",
          "value": 0.718
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 4.600
        },
        {
          "type": "Redundancy",
          "value": 1.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.214
        }
      ]
    },
    {
      "resolution_limits": [46.470,7.350],
      "number_observations": 4687,
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 96.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    }
  ]

}
  

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


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