6WKZ

Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	95
Detector technology	CCD
Collection date	2013-02-21
Detector	MARRESEARCH
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	106.232, 106.232, 157.471
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.360 - 2.230
R-factor	0.17978
Rwork	0.179
R-free	0.20025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p4v
RMSD bond length	0.010
RMSD bond angle	1.303
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.270
High resolution limit [Å]	2.230	2.230
Number of reflections	50674	2807
<I/σ(I)>	17.2	1.8
Completeness [%]	100.0
Redundancy	4.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100mM Hepes (pH 7.0) and 2M sodium/potassium phosphate (pH 5.0)