Data quality metrics extracted from 3cug.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": "7e211d7187696efecf76d6e397a9b289",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 85.722,
    "b": 85.722,
    "c": 79.042,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.680],
    "number_observations_unique": 34228,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 25.200
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.72,1.68],
      "number_observations_unique": 2229,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.72],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.76],
      "number_observations_unique": 2232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.81],
      "number_observations_unique": 2241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.92,1.86],
      "number_observations_unique": 2243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.92],
      "number_observations_unique": 2269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.07,1.99],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.07],
      "number_observations_unique": 2258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.17],
      "number_observations_unique": 2270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.28],
      "number_observations_unique": 2271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.42],
      "number_observations_unique": 2277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.61],
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.87],
      "number_observations_unique": 2314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [4.14,3.29],
      "number_observations_unique": 2350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [30.00,4.14],
      "number_observations_unique": 2492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    }
  ]

}
  

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


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