Data quality metrics extracted from 3uf3.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": "399b91c74699a791aea6f7721414e803",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.343,
    "b": 45.848,
    "c": 103.987,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.80000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.63],
    "number_observations_unique": 23931,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 31.9
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 6.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.08],
      "number_observations_unique": 2701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 17.1
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.96],
      "number_observations_unique": 2661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.86],
      "number_observations_unique": 2665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.78],
      "number_observations_unique": 2544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 95.5
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.71],
      "number_observations_unique": 2151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 81.4
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.65],
      "number_observations_unique": 1635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 61.7
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    }
  ]

}
  

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


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