Data quality metrics extracted from 3kkf.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": "32af7a712e84130e9810586716dbea44",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 70.740,
    "b": 70.740,
    "c": 96.021,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.185,1.30],
    "number_observations_unique": 22848,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 16.030
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 7.0562
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.35,1.30],
      "number_observations": 13986,
      "number_observations_unique": 4495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 94.70
        }
      ]
    },
    {
      "resolution_limits": [1.40,1.35],
      "number_observations": 14811,
      "number_observations_unique": 4049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.441
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.40],
      "number_observations": 15388,
      "number_observations_unique": 4179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.46],
      "number_observations": 16991,
      "number_observations_unique": 4580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.54],
      "number_observations": 17005,
      "number_observations_unique": 4557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.64],
      "number_observations": 15732,
      "number_observations_unique": 4187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.76],
      "number_observations": 16986,
      "number_observations_unique": 4503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.22,1.94],
      "number_observations": 16716,
      "number_observations_unique": 4414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 26.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.22],
      "number_observations": 16915,
      "number_observations_unique": 4439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [29.185,2.80],
      "number_observations": 16691,
      "number_observations_unique": 4396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 44.5
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    }
  ]

}
  

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


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