Data quality metrics extracted from 6ts1.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": "367ceb25b4d5f24086a1f46bbb6daeb1",
  "space_group_name": "I 4 3 2",
  "unit_cell": {
    "a": 151.222,
    "b": 151.222,
    "c": 151.222,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97622,1.73888,1.74478],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [61.74,2.20],
    "number_observations_unique": 15322,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 22.8
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 21.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "number_observations_unique": 2188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.100
        },
        {
          "type": "R(meas)",
          "value": 1.148
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 21.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.18],
      "number_observations_unique": 2271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.589
        },
        {
          "type": "R(meas)",
          "value": 1.668
        },
        {
          "type": "R(pim)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.40],
      "number_observations_unique": 1712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.742
        },
        {
          "type": "R(meas)",
          "value": 1.819
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.745
        }
      ]
    }
  ]

}
  

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


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