3N9R

Class II fructose-1,6-bisphosphate aldolase from helicobacter pylori in complex with N-(4-hydroxybutyl)-phosphoglycolohydroxamic acid, a competitive inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	P 1
Unit cell lengths	51.400, 104.400, 111.900
Unit cell angles	98.50, 90.00, 90.00

Refinement procedure

Resolution	41.529 - 1.800
R-factor	0.162
Rwork	0.158
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c52
RMSD bond length	0.007
RMSD bond angle	0.983
Data scaling software	SCALA (3.3.15)
Refinement software	PHENIX (dev_378)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.631	46.630	1.900
High resolution limit [Å]	1.798	5.690	1.800
Rmerge		0.063	0.300
Total number of observations		18898	88149
Number of reflections	205157
<I/σ(I)>	7	7.2	2.3
Completeness [%]	96.0	94.6	94.4
Redundancy	3	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	8.5	298	12% PEG 1000, 12% PEG 8000, 0.2 M Calcium Acetate,50 mM Tris/HOAc, pH 8.5, hanging drop, temperature 298K