Data quality metrics extracted from 3tkg.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": "506fa13b984df68481d310f9f1a59481",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 80.074,
    "b": 88.940,
    "c": 60.168,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.80000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.36],
    "number_observations_unique": 87215,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 34.1
      },
      {
        "type": "Completeness",
        "value": 93.5
      },
      {
        "type": "Redundancy",
        "value": 6.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.41,1.36],
      "number_observations_unique": 5493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 59.7
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [1.47,1.41],
      "number_observations_unique": 8233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 89.5
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    },
    {
      "resolution_limits": [1.53,1.47],
      "number_observations_unique": 8909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [1.61,1.53],
      "number_observations_unique": 9009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.61],
      "number_observations_unique": 9081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 13.7
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 7.6
        }
      ]
    },
    {
      "resolution_limits": [1.85,1.71],
      "number_observations_unique": 9103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 7.6
        }
      ]
    }
  ]

}
  

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


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