4Y8Z

Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-22
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	79.100, 79.100, 106.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.660 - 2.200
R-factor	0.2402
Rwork	0.239
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.134	0.443
Number of reflections	19896
<I/σ(I)>	14	3.5
Completeness [%]	99.5	97.1
Redundancy	6.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	100 mM sodium acetate, pH 4.6, 26% w/v MEPEG2000, 200 mM ammonium sulfate (crystals were grown at pH4.6 and transferred to pH 7 prior to soaking with compound)