Data quality metrics extracted from 3k16.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": "ed4a652fb1bfb29b88e8ad39a93835c8",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 114.337,
    "b": 114.337,
    "c": 123.867,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.66,2.950],
    "number_observations_unique": 10632,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 10.100
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 19.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.06,2.95],
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.675
        },
        {
          "type": "Completeness",
          "value": 96.10
        },
        {
          "type": "Redundancy",
          "value": 10.70
        }
      ]
    },
    {
      "resolution_limits": [3.18,3.06],
      "number_observations_unique": 1048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 17.80
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.18],
      "number_observations_unique": 1032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.10
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.32],
      "number_observations_unique": 1043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.70
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.50],
      "number_observations_unique": 1046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.60
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.72],
      "number_observations_unique": 1058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.50
        }
      ]
    },
    {
      "resolution_limits": [4.41,4.00],
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.40
        }
      ]
    },
    {
      "resolution_limits": [5.04,4.41],
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 20.90
        }
      ]
    },
    {
      "resolution_limits": [6.35,5.04],
      "number_observations_unique": 1101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 20.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.35],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 18.90
        }
      ]
    }
  ]

}
  

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


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