Data quality metrics extracted from 7i1j.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": "e0ba0e303aaeac27fda52307285a5a47",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 68.28,
    "b": 98.80,
    "c": 104.47,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.52,1.85],
    "number_observations": 352013,
    "number_observations_unique": 59798,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.151
      },
      {
        "type": "R(meas)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 7.84
      },
      {
        "type": "Completeness",
        "value": 98.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.85],
      "number_observations": 53684,
      "number_observations_unique": 9480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.599
        },
        {
          "type": "R(meas)",
          "value": 1.761
        },
        {
          "type": "I/SigI",
          "value": 0.96
        },
        {
          "type": "CC(1/2)",
          "value": 0.39399999999999996
        }
      ]
    },
    {
      "resolution_limits": [2.1,1.97],
      "number_observations": 54855,
      "number_observations_unique": 9030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9359999999999999
        },
        {
          "type": "R(meas)",
          "value": 1.023
        },
        {
          "type": "I/SigI",
          "value": 1.77
        },
        {
          "type": "CC(1/2)",
          "value": 0.679
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.10],
      "number_observations": 51555,
      "number_observations_unique": 8422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.59
        },
        {
          "type": "R(meas)",
          "value": 0.644
        },
        {
          "type": "I/SigI",
          "value": 2.94
        },
        {
          "type": "CC(1/2)",
          "value": 0.826
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.27],
      "number_observations": 45221,
      "number_observations_unique": 7712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 4.30
        },
        {
          "type": "CC(1/2)",
          "value": 0.92
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.49],
      "number_observations": 41973,
      "number_observations_unique": 7009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 6.90
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.78],
      "number_observations": 38036,
      "number_observations_unique": 6255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 11.44
        },
        {
          "type": "CC(1/2)",
          "value": 0.9890000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.21],
      "number_observations": 28990,
      "number_observations_unique": 5266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 17.75
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.53,3.93],
      "number_observations": 24562,
      "number_observations_unique": 4198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059000000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 26.01
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [49.52,5.53],
      "number_observations": 13137,
      "number_observations_unique": 2426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.052000000000000005
        },
        {
          "type": "I/SigI",
          "value": 26.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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