Data quality metrics extracted from 7iij.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": "8b034ff185a9467978583e5873b3351a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.19,
    "b": 72.78,
    "c": 52.45,
    "alpha": 90.00,
    "beta": 109.15,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.35,1.12],
    "number_observations": 536550,
    "number_observations_unique": 119542,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 9.14
      },
      {
        "type": "Completeness",
        "value": 96.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.19,1.12],
      "number_observations": 79061,
      "number_observations_unique": 18607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.61
        },
        {
          "type": "R(meas)",
          "value": 1.838
        },
        {
          "type": "I/SigI",
          "value": 0.80
        },
        {
          "type": "CC(1/2)",
          "value": 0.415
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.19],
      "number_observations": 83393,
      "number_observations_unique": 17874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(meas)",
          "value": 1.306
        },
        {
          "type": "I/SigI",
          "value": 1.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.584
        }
      ]
    },
    {
      "resolution_limits": [1.37,1.27],
      "number_observations": 77382,
      "number_observations_unique": 16868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.905
        },
        {
          "type": "I/SigI",
          "value": 1.75
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.37],
      "number_observations": 68055,
      "number_observations_unique": 15635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "R(meas)",
          "value": 0.513
        },
        {
          "type": "I/SigI",
          "value": 3.05
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.50],
      "number_observations": 64904,
      "number_observations_unique": 14233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 5.80
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.68],
      "number_observations": 59497,
      "number_observations_unique": 12611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.14
        },
        {
          "type": "I/SigI",
          "value": 11.72
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.37,1.94],
      "number_observations": 45955,
      "number_observations_unique": 10733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 21.81
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.37],
      "number_observations": 36241,
      "number_observations_unique": 8304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 34.23
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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