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Table I.

Crystallographic statistics




1G4–A2–9C

1G4-A2–9V

1G4
Data collection    
Space group P21 P21 P21 
Unit cell    
Dimensions (Å) (a, b, c) 73, 63, 117 73, 63, 117 43, 60, 83 
Angles (°) (α, β, γ) 90, 105, 90 90, 107, 90 90, 90, 90 
Source (λ Å) ESRF ID14eh2 ESRF ID14eh2 ESRF ID14eh2 
Resolution (Å) (highest resolution shell) 20 − 1.9 (1.97 − 1.90)d 20 − 1.7 (1.76 − 1.7)d 20 − 1.4 (1.46 − 1.4)d 
Measured reflections 994978 948573 696843 
Unique reflections 87826 112638 85029 
Completeness (%) 98.5 (96.6)d 89.3 (49.5)d 93.0 (62.7)d 
I/σ (I) 9.8 (1.5)d 19.4 (2.0)d 24.7 (4.3)d 
Rmerge (%)a 6.0 (45)d 7.8 (58)d 7.8 (32)d 
Refinement statistics    
Resolution range (Å) 20 − 1.9 (1.97 − 1.90)d 20 − 1.7 (1.76 − 1.7)d 20 − 1.4 (1.46 − 1.4)d 
Rcrystb 23.0 22.6 24.5 
Rfreec 26.0 25.3 26.5 
Number of residues 829 829 444 
Number of water molecules 505 512 243 
Rms deviation from ideality    
Bond lengths (Å) 0.006 0.05 0.005 
Bond angles (°) 1.7 1.3 1.3 
Percent Ramachandran plot
     (favored, allowed, generous, disallowed)
 
(90.5, 9.0, 0.4, 0.0)
 
(89.6, 10.1, 0.3, 0.0)
 
(85.6, 13.1, 1.3, 0.0)
 



1G4–A2–9C

1G4-A2–9V

1G4
Data collection    
Space group P21 P21 P21 
Unit cell    
Dimensions (Å) (a, b, c) 73, 63, 117 73, 63, 117 43, 60, 83 
Angles (°) (α, β, γ) 90, 105, 90 90, 107, 90 90, 90, 90 
Source (λ Å) ESRF ID14eh2 ESRF ID14eh2 ESRF ID14eh2 
Resolution (Å) (highest resolution shell) 20 − 1.9 (1.97 − 1.90)d 20 − 1.7 (1.76 − 1.7)d 20 − 1.4 (1.46 − 1.4)d 
Measured reflections 994978 948573 696843 
Unique reflections 87826 112638 85029 
Completeness (%) 98.5 (96.6)d 89.3 (49.5)d 93.0 (62.7)d 
I/σ (I) 9.8 (1.5)d 19.4 (2.0)d 24.7 (4.3)d 
Rmerge (%)a 6.0 (45)d 7.8 (58)d 7.8 (32)d 
Refinement statistics    
Resolution range (Å) 20 − 1.9 (1.97 − 1.90)d 20 − 1.7 (1.76 − 1.7)d 20 − 1.4 (1.46 − 1.4)d 
Rcrystb 23.0 22.6 24.5 
Rfreec 26.0 25.3 26.5 
Number of residues 829 829 444 
Number of water molecules 505 512 243 
Rms deviation from ideality    
Bond lengths (Å) 0.006 0.05 0.005 
Bond angles (°) 1.7 1.3 1.3 
Percent Ramachandran plot
     (favored, allowed, generous, disallowed)
 
(90.5, 9.0, 0.4, 0.0)
 
(89.6, 10.1, 0.3, 0.0)
 
(85.6, 13.1, 1.3, 0.0)
 

aRmerge = Σhkl|I − <I>|/ΣhklI where I is the intensity of unique reflection hkl and <I> is the average over symmetry-related observation of unique reflection hkl.

bRcryst = Σ|Fobs − Fcalc|/ΣFobs where Fobs and Fcalc are the observed and calculated structure factors, respectively.

cRfree is calculated as for Rcryst but using 4.4% of reflections sequestered before refinement.

dNumbers in parentheses correspond to the outermost shell of data.

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