Data quality metrics extracted from 4wbl.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": "fdeb73f2374011658f2f79dc35e73ad8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.22,
    "b": 47.77,
    "c": 54.09,
    "alpha": 90.00,
    "beta": 94.73,
    "gamma": 90.00
  },
  "wavelengths": [1.22300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.500],
    "number_observations": 25813,
    "number_observations_unique": 7167,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "I/SigI",
        "value": 6.850
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.570,2.500],
      "number_observations": 1855,
      "number_observations_unique": 515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.769
        },
        {
          "type": "R(meas)",
          "value": 0.904
        },
        {
          "type": "I/SigI",
          "value": 1.850
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.570],
      "number_observations": 1837,
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.676
        },
        {
          "type": "R(meas)",
          "value": 0.793
        },
        {
          "type": "I/SigI",
          "value": 2.030
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.640],
      "number_observations": 1892,
      "number_observations_unique": 520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "R(meas)",
          "value": 0.676
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.710],
      "number_observations": 1751,
      "number_observations_unique": 476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "R(meas)",
          "value": 0.545
        },
        {
          "type": "I/SigI",
          "value": 2.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.800],
      "number_observations": 1759,
      "number_observations_unique": 479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.890],
      "number_observations": 1647,
      "number_observations_unique": 446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 4.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.990],
      "number_observations": 1632,
      "number_observations_unique": 447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 4.660
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.100],
      "number_observations": 1541,
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 6.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.230],
      "number_observations": 1516,
      "number_observations_unique": 418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.370],
      "number_observations": 1345,
      "number_observations_unique": 364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 8.590
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.540],
      "number_observations": 1367,
      "number_observations_unique": 381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 9.280
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.730],
      "number_observations": 1268,
      "number_observations_unique": 350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 10.680
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.950],
      "number_observations": 1207,
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 11.600
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.570,4.230],
      "number_observations": 1075,
      "number_observations_unique": 304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 12.470
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.570],
      "number_observations": 1063,
      "number_observations_unique": 295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 12.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.590,5.000],
      "number_observations": 880,
      "number_observations_unique": 253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 11.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.590],
      "number_observations": 801,
      "number_observations_unique": 232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 11.640
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [7.910,6.460],
      "number_observations": 655,
      "number_observations_unique": 201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 11.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [11.190,7.910],
      "number_observations": 469,
      "number_observations_unique": 144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 15.050
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [30,11.190],
      "number_observations": 253,
      "number_observations_unique": 84,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.310
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    }
  ]

}
  

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


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