Data quality metrics extracted from 3dkk.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": "995d09642f8f55626033da9c093874d8",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 155.24,
    "b": 155.24,
    "c": 127.47,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.2,2.300],
    "number_observations_unique": 34165,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 27.620
      },
      {
        "type": "Completeness",
        "value": 98.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.40,2.30],
      "number_observations": 27693,
      "number_observations_unique": 3815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 93.00
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.40],
      "number_observations": 25510,
      "number_observations_unique": 3465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.50],
      "number_observations": 39828,
      "number_observations_unique": 5480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.70],
      "number_observations": 28948,
      "number_observations_unique": 4081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.30,2.90],
      "number_observations": 37932,
      "number_observations_unique": 5489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 19.0
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [5.00,3.30],
      "number_observations": 53289,
      "number_observations_unique": 8348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 50.4
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [28.2,5.00],
      "number_observations": 23047,
      "number_observations_unique": 3487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 84.1
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    }
  ]

}
  

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


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