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. Author manuscript; available in PMC: 2008 Aug 31.
Published in final edited form as: Biochemistry. 2006 Nov 30;45(51):15216–15223. doi: 10.1021/bi0619021

Table 1.

Data Collection and Refinement Statistics

Complex LpxC–UDP LpxC
pyrophosphate
Resolution range
(Å)		 30.0-2.7 50-3.1
Reflections
(measured/
unique)		 123119/19510 33547/12560
Completeness
(%) (overall/
outer shell)		 99.9/100.0 99.3/100.0
Rmergea
(overall/
outer shell)		 0.128/0.333 0.134/0.393
<I/σ>
(overall/
outer shell)		 11.7/4.2 5.7/2.0
Protein atoms
(no.) b 		4298 4298
Solvent atoms
(no.) b 		83 24
Metal ions
(no.) b 		9 5
Ligand atoms
(no.) b 		92 54
Reflections used
in refinement
(work/ free)		 17590/1920 11328/1232
R/Rfree c 0.213/0.241 0.230/0.277
r.m.s. deviations
bonds (Å) 0.007 0.008
angles (deg.) 1.3 1.3
proper
dihedral
angles (deg.)		 23.2 23.3
Improper
dihedral
angles (deg.)		 0.72 0.80
a

Rmerge = ∑|Ij - <Ij>|/ ∑Ij, where Ij is the observed intensity for reflection j and <Ij> is the average intensity calculated for reflection j from replicate data.

b

Per asymmetric unit.

c

R = ∑||Fo| - |Fc||/ ∑ |Fo|, where R and Rfree are calculated using the working and test reflection sets, respectively.