Data quality metrics extracted from 4q3s.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": "a8ccfda4883363f08dc311fa4140bbc0",
  "space_group_name": "P 21 3",
  "unit_cell": {
    "a": 178.212,
    "b": 178.212,
    "c": 178.212,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.11],
    "number_observations_unique": 106395,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "I/SigI",
        "value": 14.7
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 9.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.11],
      "number_observations_unique": 10243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.757
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.19],
      "number_observations_unique": 10356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.27],
      "number_observations_unique": 10386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.38],
      "number_observations_unique": 10466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.50],
      "number_observations_unique": 10638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.66],
      "number_observations_unique": 10715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.86],
      "number_observations_unique": 10743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 8.4
        }
      ]
    },
    {
      "resolution_limits": [3.61,3.15],
      "number_observations_unique": 10850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 19.6
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.6
        }
      ]
    },
    {
      "resolution_limits": [4.54,3.61],
      "number_observations_unique": 10878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 28.6
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 15.5
        }
      ]
    },
    {
      "resolution_limits": [50,4.54],
      "number_observations_unique": 11120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 35.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.0
        }
      ]
    }
  ]

}
  

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


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