Data quality metrics extracted from 3dee.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": "ff5b03b94f4b4ccfaa6789e96ad589c0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 106.522,
    "b": 31.879,
    "c": 86.369,
    "alpha": 90.0,
    "beta": 115.8,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [77.850,2.10],
    "number_observations_unique": 13583,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 87.200
      },
      {
        "type": "Redundancy",
        "value": 3.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.10],
      "number_observations": 6800,
      "number_observations_unique": 2201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 97.90
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.21],
      "number_observations": 5024,
      "number_observations_unique": 1645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Completeness",
          "value": 77.70
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.35],
      "number_observations": 6084,
      "number_observations_unique": 1964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.51],
      "number_observations": 4487,
      "number_observations_unique": 1465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 78.40
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.71],
      "number_observations": 5218,
      "number_observations_unique": 1709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.32,2.97],
      "number_observations": 4705,
      "number_observations_unique": 1536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.32],
      "number_observations": 2170,
      "number_observations_unique": 715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 51.20
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [4.70,3.83],
      "number_observations": 2728,
      "number_observations_unique": 900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 15.7
        },
        {
          "type": "Completeness",
          "value": 76.00
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [6.64,4.70],
      "number_observations": 2756,
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 15.8
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [77.85,6.64],
      "number_observations": 1467,
      "number_observations_unique": 524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 12.7
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 2.80
        }
      ]
    }
  ]

}
  

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


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