Data quality metrics extracted from 4fnd.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": "7927c9d8185dc18f0d8695c5e335e718",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 77.018,
    "b": 77.018,
    "c": 135.595,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.550,1.850],
    "number_observations_unique": 21023,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 12.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 9.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 17444,
      "number_observations_unique": 2050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.920],
      "number_observations": 19206,
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.380
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.990],
      "number_observations": 19537,
      "number_observations_unique": 2064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.450
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.080],
      "number_observations": 19671,
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.550
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.190],
      "number_observations": 20042,
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.610
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.330],
      "number_observations": 20161,
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.730
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.510],
      "number_observations": 20626,
      "number_observations_unique": 2101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.740
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.760],
      "number_observations": 20577,
      "number_observations_unique": 2102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 16.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.720
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.160],
      "number_observations": 20481,
      "number_observations_unique": 2151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 24.400
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.360
        }
      ]
    },
    {
      "resolution_limits": [47.550,3.990],
      "number_observations": 21276,
      "number_observations_unique": 2311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 34.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 8.950
        }
      ]
    }
  ]

}
  

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


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