4WXI

FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

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	2004-08-23
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	79.000, 79.000, 106.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.020 - 2.600
R-factor	0.1805
Rwork	0.176
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FACTOR XIA DOUBLE MUTANT
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.9.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.111	0.343
Number of reflections	12246
<I/σ(I)>	19.1	4.3
Completeness [%]	99.8	98.7
Redundancy	9.5	7.3

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