Data quality metrics extracted from 4whx.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": "1c9f2957d50eb1112939e9b15779caf1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 104.14,
    "b": 230.35,
    "c": 77.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.050],
    "number_observations": 485486,
    "number_observations_unique": 115291,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 17.990
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 4.21
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,2.050],
      "number_observations": 36148,
      "number_observations_unique": 8559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "I/SigI",
          "value": 2.580
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 35352,
      "number_observations_unique": 8349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 3.190
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 34312,
      "number_observations_unique": 8080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.363
        },
        {
          "type": "I/SigI",
          "value": 4.110
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.220],
      "number_observations": 33183,
      "number_observations_unique": 7788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 5.080
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.290],
      "number_observations": 32550,
      "number_observations_unique": 7662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "I/SigI",
          "value": 5.850
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.370],
      "number_observations": 31161,
      "number_observations_unique": 7294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 7.330
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.450],
      "number_observations": 30183,
      "number_observations_unique": 7094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 8.720
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations": 29079,
      "number_observations_unique": 6827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations": 27660,
      "number_observations_unique": 6502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 13.570
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.760],
      "number_observations": 26476,
      "number_observations_unique": 6226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 16.320
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.900],
      "number_observations": 24996,
      "number_observations_unique": 5903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 20.810
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.060],
      "number_observations": 23640,
      "number_observations_unique": 5605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 26.010
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.240],
      "number_observations": 21826,
      "number_observations_unique": 5206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 31.580
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.470],
      "number_observations": 20391,
      "number_observations_unique": 4921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 37.070
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.740],
      "number_observations": 18684,
      "number_observations_unique": 4548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 42.480
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.100],
      "number_observations": 16919,
      "number_observations_unique": 4136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 48.380
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.580],
      "number_observations": 15011,
      "number_observations_unique": 3677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 48.820
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.290],
      "number_observations": 12835,
      "number_observations_unique": 3131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 45.420
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [9.170,6.480],
      "number_observations": 9931,
      "number_observations_unique": 2436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 50.600
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [50.0,9.170],
      "number_observations": 5149,
      "number_observations_unique": 1347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 55.530
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    }
  ]

}
  

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


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