Data quality metrics extracted from 3cqu.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": "325c832f91861ea5df2a653e6960d3b8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.487,
    "b": 55.507,
    "c": 93.359,
    "alpha": 90.00,
    "beta": 105.24,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.040,2.020],
    "number_observations_unique": 27699,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.080
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.09,2.02],
      "number_observations": 9664,
      "number_observations_unique": 2709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.55
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.09],
      "number_observations": 10519,
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.18],
      "number_observations": 11066,
      "number_observations_unique": 2739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.28],
      "number_observations": 11611,
      "number_observations_unique": 2770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.16
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.39],
      "number_observations": 11604,
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.18
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.54],
      "number_observations": 11626,
      "number_observations_unique": 2748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.18
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.74],
      "number_observations": 11826,
      "number_observations_unique": 2798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.19
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.02],
      "number_observations": 11793,
      "number_observations_unique": 2768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.23
        }
      ]
    },
    {
      "resolution_limits": [4.35,3.45],
      "number_observations": 11991,
      "number_observations_unique": 2801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 17.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.25
        }
      ]
    },
    {
      "resolution_limits": [45.04,4.35],
      "number_observations": 12060,
      "number_observations_unique": 2852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 23.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    }
  ]

}
  

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


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