Data quality metrics extracted from 5khk.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": "12f7f9856365b39ab28e78abd7e16f8b",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 96.429,
    "b": 96.429,
    "c": 46.423,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.40,2.07],
    "number_observations_unique": 13521,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 26.990
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 13.86
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.080],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "I/SigI",
          "value": 4.080
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.500
        },
        {
          "type": "I/SigI",
          "value": 7.820
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.360],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 13.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 20.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 32.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 46.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.400,3.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 56.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.200,4.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 59.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [48.174,6.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 58.270
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}
  

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


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