4FQ8

Crystal Structure of Shikimate Dehydrogenase (aroE) Y210A Mutant 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	46.244, 88.335, 118.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.070
R-factor	0.2109
Rwork	0.209
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3phg
RMSD bond length	0.019
RMSD bond angle	1.450
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	2.130
High resolution limit [Å]	2.060	4.430	2.060
Rmerge	0.075	0.040	0.383
Number of reflections	30207
<I/σ(I)>	13.3	33.6	5.2
Completeness [%]	99.7	99	100
Redundancy	6.4	6.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M sodium acetate, 0.1M Tris, 29% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K