Data quality metrics extracted from 7ifd.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": "93f36f4580c068934bbf69025191af65",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.30,
    "b": 72.97,
    "c": 52.50,
    "alpha": 90.00,
    "beta": 109.47,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.71,1.15],
    "number_observations": 376779,
    "number_observations_unique": 107929,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 8.59
      },
      {
        "type": "Completeness",
        "value": 94.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.22,1.15],
      "number_observations": 58314,
      "number_observations_unique": 16562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.35
        },
        {
          "type": "R(meas)",
          "value": 1.591
        },
        {
          "type": "I/SigI",
          "value": 0.84
        },
        {
          "type": "CC(1/2)",
          "value": 0.337
        }
      ]
    },
    {
      "resolution_limits": [1.3,1.22],
      "number_observations": 53943,
      "number_observations_unique": 16076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.0
        },
        {
          "type": "R(meas)",
          "value": 1.188
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "CC(1/2)",
          "value": 0.458
        }
      ]
    },
    {
      "resolution_limits": [1.41,1.30],
      "number_observations": 54303,
      "number_observations_unique": 15264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.655
        },
        {
          "type": "R(meas)",
          "value": 0.77
        },
        {
          "type": "I/SigI",
          "value": 1.82
        },
        {
          "type": "CC(1/2)",
          "value": 0.691
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.41],
      "number_observations": 50187,
      "number_observations_unique": 14230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 3.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.54],
      "number_observations": 44395,
      "number_observations_unique": 12766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 5.75
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.72],
      "number_observations": 41359,
      "number_observations_unique": 11561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 11.78
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.43,1.99],
      "number_observations": 32487,
      "number_observations_unique": 9620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 20.26
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.44,2.43],
      "number_observations": 27359,
      "number_observations_unique": 7662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 31.21
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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