4FSH

Crystal Structure of Shikimate Dehydrogenase (aroE) Clinical Variant v2356 from Helicobacter pylori in Complex with Shikimate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-06-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	63.118, 71.870, 176.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.850
R-factor	0.2166
Rwork	0.214
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3phg
RMSD bond length	0.017
RMSD bond angle	1.312
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.950
High resolution limit [Å]	2.850	6.120	2.850
Rmerge	0.072	0.035	0.464
Number of reflections	19482
<I/σ(I)>	15	43.7	4.9
Completeness [%]	99.9	99.4	100
Redundancy	8.2	7.3	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5M ammonium sulfate, 1.0M lithium sulfate, 0.1M sodium citrate, VAPOR DIFFUSION, HANGING DROP, temperature 293K