Data quality metrics extracted from 4iyd.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": "dd6b029e4ca037faa54ed59cfb19268c",
  "space_group_name": "I 21 3",
  "unit_cell": {
    "a": 77.325,
    "b": 77.325,
    "c": 77.325,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.50200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.570,1.660],
    "number_observations_unique": 9252,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.290
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.720,1.660],
      "number_observations": 3901,
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.190
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.720],
      "number_observations": 3785,
      "number_observations_unique": 897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.220
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.790],
      "number_observations": 3866,
      "number_observations_unique": 909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.250
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.870],
      "number_observations": 3977,
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.280
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.970],
      "number_observations": 3993,
      "number_observations_unique": 919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 6.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.340
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.090],
      "number_observations": 3934,
      "number_observations_unique": 904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.350
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.250],
      "number_observations": 4127,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 10.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.410
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.480],
      "number_observations": 4041,
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 13.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [3.580,2.840],
      "number_observations": 4161,
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.370
        }
      ]
    },
    {
      "resolution_limits": [31.570,3.580],
      "number_observations": 4166,
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 35.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.050
        }
      ]
    }
  ]

}
  

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


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