Data quality metrics extracted from 4q3r.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": "c77d20ae779b04c9de66a07211c45ec9",
  "space_group_name": "P 21 3",
  "unit_cell": {
    "a": 177.488,
    "b": 177.488,
    "c": 177.488,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.169],
    "number_observations_unique": 96529,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 11.9
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 17.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.169],
      "number_observations_unique": 9018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.196
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 92.5
        },
        {
          "type": "Redundancy",
          "value": 10.1
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.25],
      "number_observations_unique": 9132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.956
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 93.6
        },
        {
          "type": "Redundancy",
          "value": 12.7
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.34],
      "number_observations_unique": 9412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.739
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 13.9
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.44],
      "number_observations_unique": 9718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 14.9
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.57],
      "number_observations_unique": 9766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 16.7
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.73],
      "number_observations_unique": 9785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 18.9
        }
      ]
    },
    {
      "resolution_limits": [3.24,2.95],
      "number_observations_unique": 9823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 22.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 21.1
        }
      ]
    },
    {
      "resolution_limits": [3.71,3.24],
      "number_observations_unique": 9849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 29.7
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.3
        }
      ]
    },
    {
      "resolution_limits": [4.67,3.71],
      "number_observations_unique": 9902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 38.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.5
        }
      ]
    },
    {
      "resolution_limits": [50,4.67],
      "number_observations_unique": 10124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 40.8
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.2
        }
      ]
    }
  ]

}
  

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


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