Data quality metrics extracted from 9gak.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": "7fc26f3a8b29c5a2cb3bc233b235e4b9",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 80.25,
    "b": 81.29,
    "c": 46.12,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97999],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.11],
    "number_observations_unique": 17876,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 10.79
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 6.50
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.11],
      "number_observations_unique": 2756,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.459
        },
        {
          "type": "I/SigI",
          "value": 1.22
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 6.57
        },
        {
          "type": "CC(1/2)",
          "value": 0.557
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.24],
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.052
        },
        {
          "type": "I/SigI",
          "value": 1.83
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.78
        },
        {
          "type": "CC(1/2)",
          "value": 0.677
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.39],
      "number_observations_unique": 2504,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.648
        },
        {
          "type": "I/SigI",
          "value": 2.86
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.835
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.58],
      "number_observations_unique": 2306,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 5.01
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.83],
      "number_observations_unique": 2108,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 9.64
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.57
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.16],
      "number_observations_unique": 1877,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.57
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.46,3.65],
      "number_observations_unique": 1608,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 25.87
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [6.28,4.46],
      "number_observations_unique": 1268,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 32.05
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.28],
      "number_observations_unique": 4610,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 37.09
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.03
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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