Data quality metrics extracted from 7ifb.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": "67ac91c27f5e8dc3e6f9f85cab161c94",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.48,
    "b": 73.43,
    "c": 52.67,
    "alpha": 90.00,
    "beta": 109.31,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.92,1.22],
    "number_observations": 311665,
    "number_observations_unique": 93417,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 9.55
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.3,1.22],
      "number_observations": 44821,
      "number_observations_unique": 14254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.507
        },
        {
          "type": "R(meas)",
          "value": 1.814
        },
        {
          "type": "I/SigI",
          "value": 0.66
        },
        {
          "type": "CC(1/2)",
          "value": 0.297
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.30],
      "number_observations": 47762,
      "number_observations_unique": 14251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.869
        },
        {
          "type": "R(meas)",
          "value": 1.036
        },
        {
          "type": "I/SigI",
          "value": 1.28
        },
        {
          "type": "CC(1/2)",
          "value": 0.58
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.39],
      "number_observations": 45765,
      "number_observations_unique": 13400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.474
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "I/SigI",
          "value": 2.44
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.50],
      "number_observations": 39891,
      "number_observations_unique": 12143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.64],
      "number_observations": 39767,
      "number_observations_unique": 11224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.17
        },
        {
          "type": "I/SigI",
          "value": 8.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.84],
      "number_observations": 33183,
      "number_observations_unique": 9821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "I/SigI",
          "value": 15.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.12],
      "number_observations": 26828,
      "number_observations_unique": 8233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 22.37
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.59],
      "number_observations": 21668,
      "number_observations_unique": 6476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 32.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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