Data quality metrics extracted from 3whe.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": "0abf9dfc9c202f86526eab500f27b80c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 391.037,
    "b": 241.173,
    "c": 223.214,
    "alpha": 90.00,
    "beta": 123.62,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,4.000],
    "number_observations_unique": 142111,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.236
      },
      {
        "type": "I/SigI",
        "value": 6.350
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 3.905
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.250,4.000],
      "number_observations": 91319,
      "number_observations_unique": 23528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 2.433
        },
        {
          "type": "I/SigI",
          "value": 0.660
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.250],
      "number_observations": 73092,
      "number_observations_unique": 18654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 1.276
        },
        {
          "type": "I/SigI",
          "value": 1.260
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.500],
      "number_observations": 106080,
      "number_observations_unique": 27023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.830
        },
        {
          "type": "I/SigI",
          "value": 1.990
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [5.500,5.000],
      "number_observations": 71159,
      "number_observations_unique": 18124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "I/SigI",
          "value": 2.820
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.500],
      "number_observations": 49393,
      "number_observations_unique": 12601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.479
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [7.000,6.000],
      "number_observations": 61382,
      "number_observations_unique": 15679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 5.810
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [8.000,7.000],
      "number_observations": 34473,
      "number_observations_unique": 8830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 10.180
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 33998,
      "number_observations_unique": 8763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 22.730
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 31022,
      "number_observations_unique": 8092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 36.670
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [30.00,20.000],
      "number_observations": 2969,
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.1
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 48.960
        },
        {
          "type": "Completeness",
          "value": 66.400
        }
      ]
    }
  ]

}
  

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


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