3N9S

Class II fructose-1,6-bisphosphate aldolase from helicobacter pylori in complex with N-(4-hydroxybutyl)- glycolohydroxamic acid bis-phosphate, 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	2009-04-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	P 21 21 21
Unit cell lengths	50.959, 83.436, 139.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.280 - 1.850
R-factor	0.169
Rwork	0.165
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB enry 3c52
RMSD bond length	0.006
RMSD bond angle	0.960
Data scaling software	SCALA (3.3.15)
Refinement software	PHENIX (dev_378)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.671	47.880	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.013	0.013
Total number of observations		12233	53984
Number of reflections	50710
<I/σ(I)>	8.9	10.4	0.6
Completeness [%]	98.1	99.3	97
Redundancy	7.4	6.8	7.5

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