Data quality metrics extracted from 7ig3.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": "62e2cf68293e7e8862a3e832aacb8dd6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.28,
    "b": 73.00,
    "c": 52.59,
    "alpha": 90.00,
    "beta": 109.39,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.40,1.08],
    "number_observations": 446957,
    "number_observations_unique": 135509,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 8.06
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.14,1.08],
      "number_observations": 63231,
      "number_observations_unique": 21143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.309
        },
        {
          "type": "R(meas)",
          "value": 1.595
        },
        {
          "type": "I/SigI",
          "value": 0.72
        },
        {
          "type": "CC(1/2)",
          "value": 0.322
        }
      ]
    },
    {
      "resolution_limits": [1.22,1.14],
      "number_observations": 67522,
      "number_observations_unique": 20746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.82
        },
        {
          "type": "R(meas)",
          "value": 0.985
        },
        {
          "type": "I/SigI",
          "value": 1.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.537
        }
      ]
    },
    {
      "resolution_limits": [1.32,1.22],
      "number_observations": 61328,
      "number_observations_unique": 19065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.711
        },
        {
          "type": "I/SigI",
          "value": 1.84
        },
        {
          "type": "CC(1/2)",
          "value": 0.688
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.32],
      "number_observations": 61377,
      "number_observations_unique": 17819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 3.14
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.45],
      "number_observations": 52801,
      "number_observations_unique": 15948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.23
        },
        {
          "type": "I/SigI",
          "value": 5.70
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.62],
      "number_observations": 50620,
      "number_observations_unique": 14263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 10.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.29,1.87],
      "number_observations": 39485,
      "number_observations_unique": 11959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 19.99
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.29],
      "number_observations": 33083,
      "number_observations_unique": 9369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.41
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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