Data quality metrics extracted from 5khh.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": "d7a2c9affffc11cda7ec315ca785d8fb",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 96.037,
    "b": 96.037,
    "c": 115.913,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97944],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.12,1.770],
    "number_observations_unique": 26044,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 19.060
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 9.83
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.770],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.147
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "I/SigI",
          "value": 5.070
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 10.410
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 17.140
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.370],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 24.510
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 32.070
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 38.120
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [5.270,3.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 40.860
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [44.047,5.270],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 39.230
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    }
  ]

}
  

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


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