Data quality metrics extracted from 7igi.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": "d37539fd4b7d1b5b519ce9f2b904bac5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.16,
    "b": 73.30,
    "c": 52.42,
    "alpha": 90.0,
    "beta": 109.3,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.62,1.23],
    "number_observations": 307265,
    "number_observations_unique": 91934,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(meas)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 9.67
      },
      {
        "type": "Completeness",
        "value": 97.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.3,1.23],
      "number_observations": 44683,
      "number_observations_unique": 14383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.164
        },
        {
          "type": "R(meas)",
          "value": 1.407
        },
        {
          "type": "I/SigI",
          "value": 0.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.372
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.30],
      "number_observations": 47809,
      "number_observations_unique": 13978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.748
        },
        {
          "type": "R(meas)",
          "value": 0.889
        },
        {
          "type": "I/SigI",
          "value": 1.48
        },
        {
          "type": "CC(1/2)",
          "value": 0.607
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.39],
      "number_observations": 44905,
      "number_observations_unique": 13105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 2.58
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.50],
      "number_observations": 39060,
      "number_observations_unique": 11948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 4.39
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.65],
      "number_observations": 38944,
      "number_observations_unique": 10946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 8.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.84],
      "number_observations": 32412,
      "number_observations_unique": 9623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 15.43
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.6,2.12],
      "number_observations": 26455,
      "number_observations_unique": 8087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 22.81
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.67,2.60],
      "number_observations": 21213,
      "number_observations_unique": 6314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 32.31
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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