Data quality metrics extracted from 7ifj.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": "5a5b9fa9c68f0bdbed24c672ecd584c7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.23,
    "b": 72.91,
    "c": 52.40,
    "alpha": 90.00,
    "beta": 109.42,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.42,1.22],
    "number_observations": 420843,
    "number_observations_unique": 95315,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 8.13
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.29,1.22],
      "number_observations": 64548,
      "number_observations_unique": 14871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.687
        },
        {
          "type": "R(meas)",
          "value": 1.915
        },
        {
          "type": "I/SigI",
          "value": 0.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.353
        }
      ]
    },
    {
      "resolution_limits": [1.38,1.29],
      "number_observations": 64509,
      "number_observations_unique": 14570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.173
        },
        {
          "type": "R(meas)",
          "value": 1.331
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "CC(1/2)",
          "value": 0.525
        }
      ]
    },
    {
      "resolution_limits": [1.49,1.38],
      "number_observations": 57228,
      "number_observations_unique": 13530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.716
        },
        {
          "type": "R(meas)",
          "value": 0.818
        },
        {
          "type": "I/SigI",
          "value": 1.82
        },
        {
          "type": "CC(1/2)",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.49],
      "number_observations": 55245,
      "number_observations_unique": 12483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 3.23
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.63],
      "number_observations": 53288,
      "number_observations_unique": 11295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 6.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.1,1.82],
      "number_observations": 45141,
      "number_observations_unique": 9939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 12.01
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.10],
      "number_observations": 35023,
      "number_observations_unique": 8422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.79
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.64,2.58],
      "number_observations": 28978,
      "number_observations_unique": 6533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 29.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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