Data quality metrics extracted from 7ifn.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": "5305600254a93d4156032ed18ed82bd7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.25,
    "b": 73.32,
    "c": 52.48,
    "alpha": 90.00,
    "beta": 109.28,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.42,1.12],
    "number_observations": 403941,
    "number_observations_unique": 121535,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 7.27
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.12],
      "number_observations": 58247,
      "number_observations_unique": 18647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.731
        },
        {
          "type": "R(meas)",
          "value": 2.088
        },
        {
          "type": "I/SigI",
          "value": 0.61
        },
        {
          "type": "CC(1/2)",
          "value": 0.253
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.18],
      "number_observations": 60654,
      "number_observations_unique": 18516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(meas)",
          "value": 1.385
        },
        {
          "type": "I/SigI",
          "value": 0.98
        },
        {
          "type": "CC(1/2)",
          "value": 0.405
        }
      ]
    },
    {
      "resolution_limits": [1.37,1.27],
      "number_observations": 56595,
      "number_observations_unique": 17310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.784
        },
        {
          "type": "R(meas)",
          "value": 0.938
        },
        {
          "type": "I/SigI",
          "value": 1.47
        },
        {
          "type": "CC(1/2)",
          "value": 0.581
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.37],
      "number_observations": 54866,
      "number_observations_unique": 16008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.43
        },
        {
          "type": "R(meas)",
          "value": 0.511
        },
        {
          "type": "I/SigI",
          "value": 2.78
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.50],
      "number_observations": 47689,
      "number_observations_unique": 14436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 5.02
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.68],
      "number_observations": 45224,
      "number_observations_unique": 12832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 10.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.37,1.93],
      "number_observations": 35286,
      "number_observations_unique": 10773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 18.31
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.34,2.37],
      "number_observations": 29698,
      "number_observations_unique": 8365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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