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Table 2 X-ray diffraction data collection and structure refinement statistics. Values in parentheses are for the highest-resolution shell

From: Crystal structure and functional characterization of an oligosaccharide dehydrogenase from Pycnoporus cinnabarinus provides insights into fungal breakdown of lignocellulose

  Ligand-free ODH
6XUT
ODH-GLC
6XUU
ODH-G3G
6XUV
Data collection
 Space group P212121   
 Unit-cell dimensions (Å) a = 48.87
b = 61.59
c = 195.09
  
 Resolution range (Å) 97.55–1.43
(1.57–1.43)
49.04–1.57
(1.67–1.57)
97.33–1.75
(2.02–1.75)
 Number of observations 1,391,283 (295,026) 1,064,709 (190,424) 770,177 (268,996)
 Unique reflections 128,942 (25,836) 103,996 (29,033) 59,350 (20,470)
 Completeness (%) 99.9 (99.7) 99.6 (98.8) 99.9 (99.8)
 Redundancy 12.7 (11.4) 6.6 (6.6) 13.0 (13.1)
 I/σ(I) 14.5 (1.72) 12.0 (1.36) 7.0 (1.97)
 Rmergea (%) 7.1 (139.0) 9.0 (141.0) 17.5 (156.1)
 CC1/2 100 (79.5) 99.9 (55.8) 99.9 (80.8)
 Wilson B-value (Å2) 22.0 28.6 25.9
Refinement
 Resolution range (Å) 97.55–1.60 49.04–1.57 97.33–1.75
 Protein molecules per asymmetric unit 1 1 1
 Rwork/Rfreeb 0.165/0.196 0.162/0.189 0.168/0.207
Deviations from ideal geometry
 Bond (Å) 0.0132 0.0127 0.0138
 Angles (Å) 1.713 1.856 2.005
 Ramachandran plot (%)
Favored/allowed/outliers
95.4/4.6/0 96.25/3.75/0 96.25/3.75/0
Mean B-factors (Å2)
 Protein 42.2 36.9 48.7
 FAD/GLC/G3G 33.4/-/- 28.8/47.7/- 40.1/-/61.7
 Water/sulfate 41.8/55.9 42.7/85.9 52.6/105.3
Number of atoms
 Protein 5023 4902 5059
 FAD/GLC/G3G 53/-/- 53/108/- 53/-/115
 Water/sulfate 466/40 363/20 303/15
  1. a\(R_{{{\text{merge}}}} = \mathop \sum \limits_{i} \mathop \sum \limits_{j} |~I_{{i,j}} - I_{j} |/\mathop \sum \limits_{i} \mathop \sum \limits_{j} I_{{i,j}}\), where i runs over multiple observations of the same intensity, and j runs over all crystallographically unique intensities.
  2. b\(R_{{{\text{work}}}} = \sum \left| {\left| {F_{{{\text{obs}}}} } \right| - \left| {F_{{{\text{calc}}}} } \right|} \right|~/~\sum \left| {F_{{{\text{obs}}}} } \right|/\mathop \sum \limits_{i} \mathop \sum \limits_{j} I_{{i,j}}\), where |Fobs|> 0. Rfree is based on 5% of the data randomly selected and is not used in the refinement.