Data quality metrics extracted from 7ihj.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": "9cfab05d8f51637d029d90f83f4b2cd4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.42,
    "b": 72.56,
    "c": 52.95,
    "alpha": 90.00,
    "beta": 109.36,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.28,1.39],
    "number_observations": 218456,
    "number_observations_unique": 64215,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 8.65
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.47,1.39],
      "number_observations": 34174,
      "number_observations_unique": 10122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.365
        },
        {
          "type": "R(meas)",
          "value": 1.627
        },
        {
          "type": "I/SigI",
          "value": 0.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.337
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.47],
      "number_observations": 32391,
      "number_observations_unique": 9705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.877
        },
        {
          "type": "R(meas)",
          "value": 1.046
        },
        {
          "type": "I/SigI",
          "value": 1.41
        },
        {
          "type": "CC(1/2)",
          "value": 0.54
        }
      ]
    },
    {
      "resolution_limits": [1.7,1.57],
      "number_observations": 30356,
      "number_observations_unique": 9028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "R(meas)",
          "value": 0.644
        },
        {
          "type": "I/SigI",
          "value": 2.27
        },
        {
          "type": "CC(1/2)",
          "value": 0.74
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.70],
      "number_observations": 29868,
      "number_observations_unique": 8474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 4.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.86],
      "number_observations": 26200,
      "number_observations_unique": 7643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 7.72
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.4,2.08],
      "number_observations": 21481,
      "number_observations_unique": 6611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 12.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.40],
      "number_observations": 20514,
      "number_observations_unique": 5725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 19.10
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.14,2.94],
      "number_observations": 14628,
      "number_observations_unique": 4415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 29.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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