Data quality metrics extracted from 3cct.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": "c5121e6f0fa898d9139d7f262fbd13ea",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 73.94,
    "b": 173.51,
    "c": 76.40,
    "alpha": 90.00,
    "beta": 119.18,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.100],
    "number_observations_unique": 86863,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 88.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 4420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 45.20
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 9102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 92.90
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 9315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 95.60
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 9383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 95.70
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 9342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 95.20
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 9279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 9177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 94.20
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 9117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 92.80
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 9008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 91.50
        }
      ]
    },
    {
      "resolution_limits": [30.00,4.52],
      "number_observations_unique": 8720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 88.00
        }
      ]
    }
  ]

}
  

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


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