Data quality metrics extracted from 7if3.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": "c84f417e0e06f4991e70ce23e43dd4b1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.18,
    "b": 73.28,
    "c": 52.44,
    "alpha": 90.0,
    "beta": 109.8,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.64,1.25],
    "number_observations": 294668,
    "number_observations_unique": 87609,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "R(meas)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 8.02
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.32,1.25],
      "number_observations": 42379,
      "number_observations_unique": 13643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.267
        },
        {
          "type": "R(meas)",
          "value": 1.531
        },
        {
          "type": "I/SigI",
          "value": 0.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.346
        }
      ]
    },
    {
      "resolution_limits": [1.41,1.32],
      "number_observations": 46376,
      "number_observations_unique": 13427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.814
        },
        {
          "type": "R(meas)",
          "value": 0.966
        },
        {
          "type": "I/SigI",
          "value": 1.32
        },
        {
          "type": "CC(1/2)",
          "value": 0.587
        }
      ]
    },
    {
      "resolution_limits": [1.53,1.41],
      "number_observations": 42577,
      "number_observations_unique": 12413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "I/SigI",
          "value": 2.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.799
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.53],
      "number_observations": 37718,
      "number_observations_unique": 11439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "I/SigI",
          "value": 3.87
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.67],
      "number_observations": 36999,
      "number_observations_unique": 10402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 7.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.16,1.87],
      "number_observations": 30881,
      "number_observations_unique": 9157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.1
        },
        {
          "type": "I/SigI",
          "value": 12.82
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.16],
      "number_observations": 25896,
      "number_observations_unique": 7738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 18.37
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.73,2.64],
      "number_observations": 20557,
      "number_observations_unique": 6037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 26.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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