Data quality metrics extracted from 39fn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "d54d286f0c8ef3c89ba015306902f3bd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 73.361,
    "b": 84.760,
    "c": 127.078,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70.51,1.79],
    "number_observations_unique": 73248,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.081
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 18.84
      },
      {
        "type": "Completeness",
        "value": 95.9
      },
      {
        "type": "Redundancy",
        "value": 6.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.9,1.79],
      "number_observations_unique": 11799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.58
        },
        {
          "type": "R(meas)",
          "value": 0.632
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.90],
      "number_observations_unique": 10378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.2,2.03],
      "number_observations_unique": 10244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.20],
      "number_observations_unique": 8892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.41],
      "number_observations_unique": 8286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.69],
      "number_observations_unique": 7795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.11],
      "number_observations_unique": 6272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.37,3.80],
      "number_observations_unique": 5005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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