Data quality metrics extracted from 3qsf.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": "8c7c233f746cf4cffcf9557178a16cce",
  "space_group_name": "C 2 2 2",
  "unit_cell": {
    "a": 44.020,
    "b": 54.909,
    "c": 33.691,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.48660],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.010,2.308],
    "number_observations_unique": 1888,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.430,2.310],
      "number_observations": 658,
      "number_observations_unique": 242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.430],
      "number_observations": 981,
      "number_observations_unique": 263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.580],
      "number_observations": 919,
      "number_observations_unique": 245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 6.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.760],
      "number_observations": 863,
      "number_observations_unique": 228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.260,2.980],
      "number_observations": 829,
      "number_observations_unique": 219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.260],
      "number_observations": 675,
      "number_observations_unique": 185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.650],
      "number_observations": 634,
      "number_observations_unique": 179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 9.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.210],
      "number_observations": 531,
      "number_observations_unique": 150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [7.290,5.160],
      "number_observations": 389,
      "number_observations_unique": 118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 12.100
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [22.010,7.290],
      "number_observations": 183,
      "number_observations_unique": 59,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 14.800
        },
        {
          "type": "Completeness",
          "value": 80.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}
  

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


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