4FOS

Crystal Structure of Shikimate Dehydrogenase (aroE) Q237A Mutant from Helicobacter pylori in Complex with Shikimate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-04-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	46.311, 62.718, 84.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.720
R-factor	0.1731
Rwork	0.172
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3phg
RMSD bond length	0.019
RMSD bond angle	1.467
Data reduction software	DENZO
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	1.780
High resolution limit [Å]	1.720	3.700	1.720
Rmerge	0.046	0.028	0.297
Number of reflections	26472
<I/σ(I)>	16.8	56	6.5
Completeness [%]	99.3	99.4	97.4
Redundancy	6.7	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2M sodium acetate, 0.1M Tris, 36% PEG 4000 , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K