Data quality metrics extracted from 3tdz.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": "43f491ce6fb9d398994c1d52e13e82b4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 131.790,
    "b": 190.210,
    "c": 67.506,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.0],
    "number_observations_unique": 53080,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 24.9
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 6.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 77.2
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 91.5
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.3
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    }
  ]

}
  

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


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