Data quality metrics extracted from 7ihy.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": "2538f370af2f3e5cc39e5b9bd0e5b6dd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.29,
    "b": 73.00,
    "c": 52.54,
    "alpha": 90.00,
    "beta": 109.29,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.71,1.18],
    "number_observations": 349896,
    "number_observations_unique": 103877,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 8.62
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.25,1.18],
      "number_observations": 54298,
      "number_observations_unique": 16623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.949
        },
        {
          "type": "R(meas)",
          "value": 1.136
        },
        {
          "type": "I/SigI",
          "value": 1.13
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [1.34,1.25],
      "number_observations": 50385,
      "number_observations_unique": 15676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.698
        },
        {
          "type": "R(meas)",
          "value": 0.839
        },
        {
          "type": "I/SigI",
          "value": 1.55
        },
        {
          "type": "CC(1/2)",
          "value": 0.624
        }
      ]
    },
    {
      "resolution_limits": [1.44,1.34],
      "number_observations": 50696,
      "number_observations_unique": 14694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.524
        },
        {
          "type": "I/SigI",
          "value": 2.56
        },
        {
          "type": "CC(1/2)",
          "value": 0.814
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.44],
      "number_observations": 45351,
      "number_observations_unique": 13559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 4.32
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [1.77,1.58],
      "number_observations": 42504,
      "number_observations_unique": 12276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 7.46
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.77],
      "number_observations": 38004,
      "number_observations_unique": 10851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 13.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.5,2.04],
      "number_observations": 30092,
      "number_observations_unique": 9112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 20.38
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.53,2.50],
      "number_observations": 25125,
      "number_observations_unique": 7136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 27.69
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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