Data quality metrics extracted from 7ihq.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": "77670bd6f15fed27a527bf3fc7eb6fc5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.19,
    "b": 73.02,
    "c": 52.49,
    "alpha": 90.00,
    "beta": 109.18,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.65,1.09],
    "number_observations": 432831,
    "number_observations_unique": 129385,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 8.73
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.15,1.09],
      "number_observations": 62007,
      "number_observations_unique": 19720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.149
        },
        {
          "type": "R(meas)",
          "value": 1.377
        },
        {
          "type": "I/SigI",
          "value": 0.83
        },
        {
          "type": "CC(1/2)",
          "value": 0.447
        }
      ]
    },
    {
      "resolution_limits": [1.23,1.15],
      "number_observations": 65839,
      "number_observations_unique": 19417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.736
        },
        {
          "type": "R(meas)",
          "value": 0.872
        },
        {
          "type": "I/SigI",
          "value": 1.42
        },
        {
          "type": "CC(1/2)",
          "value": 0.653
        }
      ]
    },
    {
      "resolution_limits": [1.33,1.23],
      "number_observations": 59692,
      "number_observations_unique": 18285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.629
        },
        {
          "type": "I/SigI",
          "value": 1.96
        },
        {
          "type": "CC(1/2)",
          "value": 0.769
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.33],
      "number_observations": 59549,
      "number_observations_unique": 17147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.37
        },
        {
          "type": "I/SigI",
          "value": 3.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.911
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.46],
      "number_observations": 50905,
      "number_observations_unique": 15421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 6.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [1.88,1.63],
      "number_observations": 48713,
      "number_observations_unique": 13795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 12.01
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.31,1.88],
      "number_observations": 37512,
      "number_observations_unique": 11515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.53
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.26,2.31],
      "number_observations": 31747,
      "number_observations_unique": 9061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 31.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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