Data quality metrics extracted from 3kyi.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": "71ad8de4a68a1a43d97f840d104c1c57",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 33.170,
    "b": 43.433,
    "c": 48.647,
    "alpha": 78.81,
    "beta": 86.57,
    "gamma": 80.87
  },
  "wavelengths": [1.40000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations_unique": 6518,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 1.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.80],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "Completeness",
          "value": 94.50
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.90],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "Completeness",
          "value": 95.80
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.02],
      "number_observations_unique": 626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "Completeness",
          "value": 96.20
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.15],
      "number_observations_unique": 633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 96.80
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.32],
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 94.60
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.53],
      "number_observations_unique": 635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 94.90
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [4.18,3.80],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 94.90
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [4.79,4.18],
      "number_observations_unique": 634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [6.03,4.79],
      "number_observations_unique": 628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.03],
      "number_observations_unique": 637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    }
  ]

}
  

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


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