Data quality metrics extracted from 7ifc.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": "37e71b353e9d3f5441bef15bd88bbde1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.30,
    "b": 72.66,
    "c": 52.60,
    "alpha": 90.00,
    "beta": 109.22,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.47,1.13],
    "number_observations": 373134,
    "number_observations_unique": 114634,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "R(meas)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 6.69
      },
      {
        "type": "Completeness",
        "value": 95.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.2,1.13],
      "number_observations": 50457,
      "number_observations_unique": 16230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.4
        },
        {
          "type": "R(meas)",
          "value": 1.695
        },
        {
          "type": "I/SigI",
          "value": 0.98
        },
        {
          "type": "CC(1/2)",
          "value": 0.389
        }
      ]
    },
    {
      "resolution_limits": [1.28,1.20],
      "number_observations": 57115,
      "number_observations_unique": 17889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.19
        },
        {
          "type": "R(meas)",
          "value": 1.436
        },
        {
          "type": "I/SigI",
          "value": 1.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.46
        }
      ]
    },
    {
      "resolution_limits": [1.38,1.28],
      "number_observations": 54175,
      "number_observations_unique": 16613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.872
        },
        {
          "type": "R(meas)",
          "value": 1.045
        },
        {
          "type": "I/SigI",
          "value": 1.93
        },
        {
          "type": "CC(1/2)",
          "value": 0.616
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.38],
      "number_observations": 51770,
      "number_observations_unique": 15361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.59
        },
        {
          "type": "R(meas)",
          "value": 0.705
        },
        {
          "type": "I/SigI",
          "value": 3.26
        },
        {
          "type": "CC(1/2)",
          "value": 0.761
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.52],
      "number_observations": 45399,
      "number_observations_unique": 13789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.36
        },
        {
          "type": "R(meas)",
          "value": 0.43
        },
        {
          "type": "I/SigI",
          "value": 5.51
        },
        {
          "type": "CC(1/2)",
          "value": 0.88
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.69],
      "number_observations": 42432,
      "number_observations_unique": 12349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 9.82
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.39,1.96],
      "number_observations": 31874,
      "number_observations_unique": 10105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 15.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.38,2.39],
      "number_observations": 25898,
      "number_observations_unique": 7897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 21.94
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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