Data quality metrics extracted from 4wdh.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": "360b34c9f1ec70a4d9b977650b1d2aa4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.31,
    "b": 48.33,
    "c": 54.03,
    "alpha": 90.00,
    "beta": 94.52,
    "gamma": 90.00
  },
  "wavelengths": [1.22300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60,1.900],
    "number_observations": 42879,
    "number_observations_unique": 14974,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 9.490
      },
      {
        "type": "Completeness",
        "value": 93.000
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 1555,
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.722
        },
        {
          "type": "R(meas)",
          "value": 0.927
        },
        {
          "type": "I/SigI",
          "value": 1.270
        },
        {
          "type": "Completeness",
          "value": 72.300
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 2203,
      "number_observations_unique": 1005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "R(meas)",
          "value": 0.723
        },
        {
          "type": "I/SigI",
          "value": 1.690
        },
        {
          "type": "Completeness",
          "value": 85.800
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 2346,
      "number_observations_unique": 996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "R(meas)",
          "value": 0.581
        },
        {
          "type": "I/SigI",
          "value": 2.220
        },
        {
          "type": "Completeness",
          "value": 89.200
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 2295,
      "number_observations_unique": 959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "I/SigI",
          "value": 3.120
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 2396,
      "number_observations_unique": 965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 3.670
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 2378,
      "number_observations_unique": 921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 2432,
      "number_observations_unique": 925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 4.830
        },
        {
          "type": "Completeness",
          "value": 92.800
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 2478,
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "I/SigI",
          "value": 5.590
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 2504,
      "number_observations_unique": 874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 6.330
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 2539,
      "number_observations_unique": 859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 7.880
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 2543,
      "number_observations_unique": 820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 9.620
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 2524,
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 11.650
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 2531,
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 15.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 2444,
      "number_observations_unique": 683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 19.860
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 2283,
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.550
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 2114,
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 23.740
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 1843,
      "number_observations_unique": 516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 23.780
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 1561,
      "number_observations_unique": 431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 23.380
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 1225,
      "number_observations_unique": 340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 24.050
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [60,8.500],
      "number_observations": 685,
      "number_observations_unique": 200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 25.690
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    }
  ]

}
  

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


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