Data quality metrics extracted from 5tsa.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": "5d1d24ba110d2579787307a37e9f6b92",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 55.006,
    "b": 61.073,
    "c": 94.394,
    "alpha": 90.00,
    "beta": 104.02,
    "gamma": 90.00
  },
  "wavelengths": [1.27820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.373,2.400],
    "number_observations": 80183,
    "number_observations_unique": 11734,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.116
      },
      {
        "type": "R(meas)",
        "value": 0.125
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 11.700
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.490,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [41.910,8.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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