Data quality metrics extracted from 7iff.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": "58a04652aa1c40a6aed8f27e5f10c19b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.42,
    "b": 73.51,
    "c": 52.63,
    "alpha": 90.0,
    "beta": 109.4,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.54,1.24],
    "number_observations": 304936,
    "number_observations_unique": 90675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 10.55
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.31,1.24],
      "number_observations": 43540,
      "number_observations_unique": 14025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.38
        },
        {
          "type": "R(meas)",
          "value": 1.669
        },
        {
          "type": "I/SigI",
          "value": 0.75
        },
        {
          "type": "CC(1/2)",
          "value": 0.291
        }
      ]
    },
    {
      "resolution_limits": [1.4,1.31],
      "number_observations": 47423,
      "number_observations_unique": 13856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.876
        },
        {
          "type": "R(meas)",
          "value": 1.042
        },
        {
          "type": "I/SigI",
          "value": 1.31
        },
        {
          "type": "CC(1/2)",
          "value": 0.52
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.40],
      "number_observations": 44454,
      "number_observations_unique": 12954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.588
        },
        {
          "type": "I/SigI",
          "value": 2.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.768
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.51],
      "number_observations": 38758,
      "number_observations_unique": 11805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 4.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.91
        }
      ]
    },
    {
      "resolution_limits": [1.85,1.66],
      "number_observations": 38490,
      "number_observations_unique": 10837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 7.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.14,1.85],
      "number_observations": 32249,
      "number_observations_unique": 9419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.53
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.14],
      "number_observations": 26631,
      "number_observations_unique": 7994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 24.41
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.7,2.62],
      "number_observations": 21558,
      "number_observations_unique": 6284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 38.47
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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