Data quality metrics extracted from 6qnr.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": "1b78eda13f747f70963acd89d7f47778",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.46,
    "b": 446.20,
    "c": 623.05,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,3.35100,3.54200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [223.100,3.1],
    "number_observations_unique": 1043872,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 6.94
      },
      {
        "type": "Completeness",
        "value": 96.5
      },
      {
        "type": "Redundancy",
        "value": 9.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.2,3.1],
      "number_observations_unique": 94202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 88.4
        },
        {
          "type": "Redundancy",
          "value": 8.86
        }
      ]
    },
    {
      "resolution_limits": [4.52,4.41],
      "number_observations_unique": 51747,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.01
        },
        {
          "type": "Completeness",
          "value": 97.6
        }
      ]
    },
    {
      "resolution_limits": [6.00,5.85],
      "number_observations_unique": 22459,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    },
    {
      "resolution_limits": [5.12,4.99],
      "number_observations_unique": 35696,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.99
        },
        {
          "type": "Completeness",
          "value": 98.0
        }
      ]
    },
    {
      "resolution_limits": [4.87,4.75],
      "number_observations_unique": 40994,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.99
        },
        {
          "type": "Completeness",
          "value": 97.1
        }
      ]
    },
    {
      "resolution_limits": [4.42,4.31],
      "number_observations_unique": 55295,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.98
        },
        {
          "type": "Completeness",
          "value": 97.0
        }
      ]
    },
    {
      "resolution_limits": [5.23,5.10],
      "number_observations_unique": 34052,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.99
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [4.10,4.00],
      "number_observations_unique": 64777,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 91.4
        }
      ]
    }
  ]

}
  

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


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