Data quality metrics extracted from 7ib5.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "9e1a947830ca13509fbe5ce96f7c74d5",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 60.44,
    "b": 60.44,
    "c": 215.16,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.22,1.52],
    "number_observations": 620845,
    "number_observations_unique": 62624,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.125
      },
      {
        "type": "R(meas)",
        "value": 0.132
      },
      {
        "type": "I/SigI",
        "value": 13.01
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.61,1.52],
      "number_observations": 84985,
      "number_observations_unique": 9900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.434
        },
        {
          "type": "R(meas)",
          "value": 1.522
        },
        {
          "type": "I/SigI",
          "value": 1.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.47
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.61],
      "number_observations": 79644,
      "number_observations_unique": 9347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.085
        },
        {
          "type": "R(meas)",
          "value": 1.153
        },
        {
          "type": "I/SigI",
          "value": 1.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.641
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.72],
      "number_observations": 87852,
      "number_observations_unique": 8743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "R(meas)",
          "value": 0.666
        },
        {
          "type": "I/SigI",
          "value": 3.33
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.86],
      "number_observations": 86477,
      "number_observations_unique": 8087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "R(meas)",
          "value": 0.392
        },
        {
          "type": "I/SigI",
          "value": 6.26
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.04],
      "number_observations": 77000,
      "number_observations_unique": 7344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 11.30
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.28],
      "number_observations": 75571,
      "number_observations_unique": 6562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 17.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.22,2.63],
      "number_observations": 56843,
      "number_observations_unique": 5584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "I/SigI",
          "value": 28.62
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.54,3.22],
      "number_observations": 46678,
      "number_observations_unique": 4427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.05
        },
        {
          "type": "I/SigI",
          "value": 47.31
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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