Data quality metrics extracted from 9u18.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "830bac326ab0420e1738f57672c94e0d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 115.060,
    "b": 39.069,
    "c": 68.418,
    "alpha": 90.0,
    "beta": 110.9,
    "gamma": 90.0
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.73,1.3],
    "number_observations_unique": 69003,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 5.79
      },
      {
        "type": "Completeness",
        "value": 98.2
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.38,1.30],
      "number_observations_unique": 5502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.27
        },
        {
          "type": "R(meas)",
          "value": 1.796
        },
        {
          "type": "CC(1/2)",
          "value": 0.21
        }
      ]
    },
    {
      "resolution_limits": [1.47,1.38],
      "number_observations_unique": 5422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "R(meas)",
          "value": 1.036
        },
        {
          "type": "CC(1/2)",
          "value": 0.418
        }
      ]
    },
    {
      "resolution_limits": [1.59,1.47],
      "number_observations_unique": 5029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.59],
      "number_observations_unique": 4482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.74],
      "number_observations_unique": 4038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.25,1.95],
      "number_observations_unique": 3400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.25],
      "number_observations_unique": 2731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.88,2.75],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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