Data quality metrics extracted from 7if6.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": "9e3c2668cbfc0cd17450aeee7626d060",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.22,
    "b": 73.40,
    "c": 52.38,
    "alpha": 90.00,
    "beta": 109.11,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.49,1.09],
    "number_observations": 434401,
    "number_observations_unique": 125280,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(meas)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 9.51
      },
      {
        "type": "Completeness",
        "value": 93.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.16,1.09],
      "number_observations": 62652,
      "number_observations_unique": 18932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.178
        },
        {
          "type": "R(meas)",
          "value": 1.397
        },
        {
          "type": "I/SigI",
          "value": 0.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.492
        }
      ]
    },
    {
      "resolution_limits": [1.24,1.16],
      "number_observations": 65317,
      "number_observations_unique": 18698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.757
        },
        {
          "type": "R(meas)",
          "value": 0.891
        },
        {
          "type": "I/SigI",
          "value": 1.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.67
        }
      ]
    },
    {
      "resolution_limits": [1.33,1.24],
      "number_observations": 59827,
      "number_observations_unique": 17499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.54
        },
        {
          "type": "R(meas)",
          "value": 0.638
        },
        {
          "type": "I/SigI",
          "value": 2.14
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.33],
      "number_observations": 59471,
      "number_observations_unique": 16562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 3.70
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.46],
      "number_observations": 51114,
      "number_observations_unique": 14849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 6.46
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.63],
      "number_observations": 49066,
      "number_observations_unique": 13568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 12.57
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.31,1.89],
      "number_observations": 37840,
      "number_observations_unique": 11204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 22.96
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.26,2.31],
      "number_observations": 32243,
      "number_observations_unique": 9039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 33.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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