5QTY

FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	78.530, 78.530, 105.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.010 - 1.890
R-factor	0.155
Rwork	0.155
R-free	0.17120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.950	1.990
High resolution limit [Å]	1.890	1.890
Number of reflections	30966
<I/σ(I)>	27.8	8.6
Completeness [%]	100.0	100
Redundancy	12.3	12.8

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