Data quality metrics extracted from 3k79.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": "5b591154eb4387de1311b765a3ad56fe",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 44.664,
    "b": 40.304,
    "c": 31.666,
    "alpha": 90.00,
    "beta": 101.97,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.630,1.960],
    "number_observations_unique": 2675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 47.400
      },
      {
        "type": "Completeness",
        "value": 66.100
      },
      {
        "type": "Redundancy",
        "value": 7.260
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,1.96],
      "number_observations": 145,
      "number_observations_unique": 31,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 7.70
        },
        {
          "type": "Redundancy",
          "value": 4.65
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.03],
      "number_observations": 419,
      "number_observations_unique": 73,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 17.80
        },
        {
          "type": "Redundancy",
          "value": 5.74
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.11],
      "number_observations": 779,
      "number_observations_unique": 118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 30.90
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.20],
      "number_observations": 1280,
      "number_observations_unique": 182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 43.20
        },
        {
          "type": "Redundancy",
          "value": 7.03
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.32],
      "number_observations": 2065,
      "number_observations_unique": 292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 22.6
        },
        {
          "type": "Completeness",
          "value": 74.50
        },
        {
          "type": "Redundancy",
          "value": 7.04
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.46],
      "number_observations": 2929,
      "number_observations_unique": 388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 30.5
        },
        {
          "type": "Completeness",
          "value": 95.60
        },
        {
          "type": "Redundancy",
          "value": 7.52
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.65],
      "number_observations": 2921,
      "number_observations_unique": 383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 41.6
        },
        {
          "type": "Completeness",
          "value": 96.00
        },
        {
          "type": "Redundancy",
          "value": 7.60
        }
      ]
    },
    {
      "resolution_limits": [3.34,2.92],
      "number_observations": 3094,
      "number_observations_unique": 406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 55.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 7.58
        }
      ]
    },
    {
      "resolution_limits": [4.21,3.34],
      "number_observations": 2867,
      "number_observations_unique": 383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 67.3
        },
        {
          "type": "Completeness",
          "value": 97.20
        },
        {
          "type": "Redundancy",
          "value": 7.39
        }
      ]
    },
    {
      "resolution_limits": [29.63,4.21],
      "number_observations": 3059,
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 88.1
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 7.15
        }
      ]
    }
  ]

}
  

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


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