Data quality metrics extracted from 4q3u.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": "ea04bd633dc923b33e582210073bf813",
  "space_group_name": "P 21 3",
  "unit_cell": {
    "a": 178.318,
    "b": 178.318,
    "c": 178.318,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.50],
    "number_observations_unique": 61734,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "I/SigI",
        "value": 13.5
      },
      {
        "type": "Completeness",
        "value": 94.4
      },
      {
        "type": "Redundancy",
        "value": 6.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.50],
      "number_observations_unique": 5632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 87.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "number_observations_unique": 5770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 88.8
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.69],
      "number_observations_unique": 5876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 91.2
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.82],
      "number_observations_unique": 6023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.96],
      "number_observations_unique": 6139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.15],
      "number_observations_unique": 6157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 10.5
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "Redundancy",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.39],
      "number_observations_unique": 6263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.73],
      "number_observations_unique": 6519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 15.8
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.27],
      "number_observations_unique": 6578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 23.7
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.8
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.38],
      "number_observations_unique": 6777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 29.9
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.6
        }
      ]
    }
  ]

}
  

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


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