Data quality metrics extracted from 6tca.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": "3b1cbea321ce0184da68c2e65ddfedae",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 279.346,
    "b": 69.286,
    "c": 221.107,
    "alpha": 90.00,
    "beta": 123.85,
    "gamma": 90.00
  },
  "wavelengths": [0.97626],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.560,3.700],
    "number_observations": 144336,
    "number_observations_unique": 37890,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(meas)",
        "value": 0.158
      },
      {
        "type": "R(pim)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 6.400
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 3.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.860,3.700],
      "number_observations": 18144,
      "number_observations_unique": 4606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.843
        },
        {
          "type": "R(meas)",
          "value": 0.977
        },
        {
          "type": "R(pim)",
          "value": 0.487
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.841
        }
      ]
    },
    {
      "resolution_limits": [69.560,12.820],
      "number_observations": 3228,
      "number_observations_unique": 988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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