Data quality metrics extracted from 7if9.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": "9f83cee6b7e0f986af2a8e1b5a5968e4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.36,
    "b": 73.39,
    "c": 52.59,
    "alpha": 90.00,
    "beta": 109.49,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.76,1.18],
    "number_observations": 349607,
    "number_observations_unique": 104617,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 10.89
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.25,1.18],
      "number_observations": 52498,
      "number_observations_unique": 16133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.859
        },
        {
          "type": "R(meas)",
          "value": 1.027
        },
        {
          "type": "I/SigI",
          "value": 1.23
        },
        {
          "type": "CC(1/2)",
          "value": 0.54
        }
      ]
    },
    {
      "resolution_limits": [1.33,1.25],
      "number_observations": 50991,
      "number_observations_unique": 15815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.629
        },
        {
          "type": "R(meas)",
          "value": 0.754
        },
        {
          "type": "I/SigI",
          "value": 1.69
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [1.44,1.33],
      "number_observations": 51587,
      "number_observations_unique": 14884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.39
        },
        {
          "type": "R(meas)",
          "value": 0.461
        },
        {
          "type": "I/SigI",
          "value": 2.91
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.44],
      "number_observations": 46235,
      "number_observations_unique": 13763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 4.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.58],
      "number_observations": 42545,
      "number_observations_unique": 12463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 8.70
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.76],
      "number_observations": 38125,
      "number_observations_unique": 11047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 16.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.04],
      "number_observations": 29686,
      "number_observations_unique": 9218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.05
        },
        {
          "type": "I/SigI",
          "value": 25.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.52,2.49],
      "number_observations": 24700,
      "number_observations_unique": 7249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.46
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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