Data quality metrics extracted from 7ihn.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": "4c4059f9cfe0cdde3dc30c6e6babcf53",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.33,
    "b": 73.53,
    "c": 52.73,
    "alpha": 90.00,
    "beta": 109.39,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.76,1.23],
    "number_observations": 312433,
    "number_observations_unique": 93040,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 11.86
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.3,1.23],
      "number_observations": 45235,
      "number_observations_unique": 14433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "R(meas)",
          "value": 0.821
        },
        {
          "type": "I/SigI",
          "value": 1.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.675
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.30],
      "number_observations": 48113,
      "number_observations_unique": 14231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "I/SigI",
          "value": 2.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.842
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.39],
      "number_observations": 45545,
      "number_observations_unique": 13233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 3.95
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.50],
      "number_observations": 39582,
      "number_observations_unique": 12069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.19
        },
        {
          "type": "I/SigI",
          "value": 6.39
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.65],
      "number_observations": 39474,
      "number_observations_unique": 11122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 11.30
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.84],
      "number_observations": 33219,
      "number_observations_unique": 9719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 19.68
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.6,2.12],
      "number_observations": 27179,
      "number_observations_unique": 8214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.67,2.60],
      "number_observations": 22100,
      "number_observations_unique": 6439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 35.71
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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