Data quality metrics extracted from 2q6u.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": "3db9451c19fea34d17fddbeb4cd3cfff",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 78.52,
    "b": 96.12,
    "c": 78.05,
    "alpha": 90.00,
    "beta": 118.49,
    "gamma": 90.00
  },
  "wavelengths": [0.97910,0.97940,0.95000,1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.750],
    "number_observations_unique": 50708,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 99.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.75],
      "number_observations_unique": 4888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "Completeness",
          "value": 95.70
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations_unique": 5051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.89],
      "number_observations_unique": 5074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.07,1.97],
      "number_observations_unique": 5117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.07],
      "number_observations_unique": 5084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.20],
      "number_observations_unique": 5091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.38],
      "number_observations_unique": 5107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.61],
      "number_observations_unique": 5118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.77,2.99],
      "number_observations_unique": 5103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.77],
      "number_observations_unique": 5075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    }
  ]

}
  

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


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