Data quality metrics extracted from 6ts0.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": "5e7d1b38197c8adbb8f1c45623111a19",
  "space_group_name": "I 4 3 2",
  "unit_cell": {
    "a": 151.386,
    "b": 151.386,
    "c": 151.386,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97622,1.73888,1.74478],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [107.05,2.20],
    "number_observations_unique": 15371,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(meas)",
        "value": 0.071
      },
      {
        "type": "R(pim)",
        "value": 0.015
      },
      {
        "type": "I/SigI",
        "value": 31.7
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 21.0
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "number_observations_unique": 2205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.834
        },
        {
          "type": "R(meas)",
          "value": 0.872
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 21.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.18],
      "number_observations_unique": 2272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.513
        },
        {
          "type": "R(meas)",
          "value": 1.585
        },
        {
          "type": "R(pim)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.744
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.50],
      "number_observations_unique": 1533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.564
        },
        {
          "type": "R(meas)",
          "value": 1.642
        },
        {
          "type": "R(pim)",
          "value": 0.363
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.767
        }
      ]
    }
  ]

}
  

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


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