Data quality metrics extracted from 4wde.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": "736e2916a66daba4f574037d3624b407",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.37,
    "b": 46.44,
    "c": 107.46,
    "alpha": 90.00,
    "beta": 93.93,
    "gamma": 90.00
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.400],
    "number_observations": 59872,
    "number_observations_unique": 16418,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.185
      },
      {
        "type": "R(meas)",
        "value": 0.217
      },
      {
        "type": "I/SigI",
        "value": 6.990
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.460,2.400],
      "number_observations": 3304,
      "number_observations_unique": 1101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.937
        },
        {
          "type": "R(meas)",
          "value": 1.145
        },
        {
          "type": "I/SigI",
          "value": 1.290
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations": 3919,
      "number_observations_unique": 1159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.881
        },
        {
          "type": "R(meas)",
          "value": 1.045
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations": 4347,
      "number_observations_unique": 1162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.816
        },
        {
          "type": "R(meas)",
          "value": 0.953
        },
        {
          "type": "I/SigI",
          "value": 1.930
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
      "number_observations": 4220,
      "number_observations_unique": 1130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.687
        },
        {
          "type": "R(meas)",
          "value": 0.803
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.680],
      "number_observations": 4007,
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "I/SigI",
          "value": 2.750
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations": 3953,
      "number_observations_unique": 1053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "R(meas)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations": 3841,
      "number_observations_unique": 1022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "I/SigI",
          "value": 3.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.980],
      "number_observations": 3692,
      "number_observations_unique": 985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 5.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.100],
      "number_observations": 3477,
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 5.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.240],
      "number_observations": 3318,
      "number_observations_unique": 889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 8.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.390],
      "number_observations": 3283,
      "number_observations_unique": 880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 8.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.580],
      "number_observations": 2974,
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 10.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.790],
      "number_observations": 2822,
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 12.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations": 2620,
      "number_observations_unique": 710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 15.030
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.800,4.380],
      "number_observations": 2472,
      "number_observations_unique": 669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.930
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.800],
      "number_observations": 2224,
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 13.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.370],
      "number_observations": 1918,
      "number_observations_unique": 523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 12.560
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.200],
      "number_observations": 1622,
      "number_observations_unique": 446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 11.370
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [10.730,7.590],
      "number_observations": 1284,
      "number_observations_unique": 369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 20.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20,10.730],
      "number_observations": 575,
      "number_observations_unique": 168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 22.690
        },
        {
          "type": "Completeness",
          "value": 81.600
        }
      ]
    }
  ]

}
  

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


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