Skip to main content
. 2003 Jan 15;22(2):205–215. doi: 10.1093/emboj/cdg031

Table I. Summary of crystallographic and refinement statistics of ActVA-Orf6 monooxygenase.

 
 Native
 Sanca
 AcetDit
 AcDOX
 Nana D
 K2PtCl4
 Mers
 Mers 1
Data collection                
Space group: P212121              
Res. limit (Å) 1.30 1.74 1.70 1.90 2.24 2.30 2.80 2.20
Total refl. (n) 798 091 118 991 228 029 64 564 68 040      
Unique refl.b (n) 50 368 21 456 22 894 16 795 10 268      
Completeness (%) 99.8 99.9 100.0 99.6 99.9 100.0 99.8 100.0
(last shell) 100.0 98.6 99.8 99.4 99.0      
Rmergec 0.059 0.071 0.025 0.052 0.127 0.087 0.069 0.058
(last shell) 0.136 0.329 0.098 0.235 0.591      
<I>/<σ>d 36.6 21.0 99.6 19.4 12.4      
(last shell) 12.2 3.8 18.3 2.9 2.1      
Soak. time (days)
  
 5
 0.5
 14
  
 45
 7.5
 21
MIRAS analysis
  
  
  
  
  
  
  
  
No. of sites           4 2 1
Rcullise           0.87 0.95 0.88
Rcullis anoe           0.95 0.93 0.80
Phasing powerf
  
  
  
  
  
 0.90
 0.62
 0.70
Structure refinement
  
  
  
  
  
  
  
  
Low res. (Å) 20.0 15.0 20.0 20.0 20.0      
High res. (Å) 1.30 1.74 1.70 1.90 2.24      
Solvent atoms 258 179 158 121 60      
Work reflections 47 745 20 327 21 673 15 686 9739      
Free reflections 2560 1098 1170 834 493      
Rcrystg 0.142 0.190 0.206 0.202 0.214      
Rfreeg 0.168 0.240 0.246 0.256 0.272      
R.m.s.d. bonds (Å) 0.013 0.015 0.015 0.015 0.013      
R.m.s.d. angles (°) 1.99 2.50 2.66 2.50 2.80      

aDerivatives of ActVA-Orf6: Sanc, sancycline; AcetDit, acetyl dithranol; AcDOX, oxidized acetyl dithranol; Nana D, nanaomycin D; Mers, Mers 1, mersalyl.

bUnique reflections with I/σ>1, where I is the measured intensity and σ is the error of the intensity.

cRmerge = Σhkl Σ|Ij(hkl) – <I(hkl)>|/ΣhklΣj<I(hkl)>, with Ij(hkl) representing the intensity of measurement j and <I(hkl)> the mean of measurements for the reflection hkl.

d<I >/<σ> = ratio between the mean intensity and the mean error of the intensity.

eRcullis = ΣE/ΣD, where E is the residual lack of closure error and D is the isomorphous difference and the anomalous difference for Rcullis and Rcullis ano, respectively.

fPhasing power = <FH>/E, where <FH> is the root mean square heavy-atom structure factor.

gRcryst = Σhkl||Fcalc(hkl)| – |Fobs(hkl)||/Σhkl|Fobs(hkl)|, where Fcalc and Fobs are the calculated and measured structure factors, respectively. Rfree is calculated in the same way on a set of structure factors (5% of the total) that have not been used for model refinement.