6C0S

Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-10
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	78.900, 78.900, 107.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.030 - 2.350
R-factor	0.197
Rwork	0.195
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.430
High resolution limit [Å]	2.350	2.350
Number of reflections	16558
<I/σ(I)>	27.4	5.6
Completeness [%]	99.7	99.4
Redundancy	10.7	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	100 mM sodium acetate, pH 4.6, 25% w/v MEPEG2000, 200 mM ammonium sulfate, then transferred to 100 mM Tris-HCl, pH 7.0, 25% w/v MEPEG2000, 200 mM ammonium sulfate