4TY7

Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-06
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	79.100, 79.100, 106.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.600 - 2.090
R-factor	0.1798
Rwork	0.179
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FACTOR XIA DOUBLE MUTANT
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.9.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.160
High resolution limit [Å]	2.090	2.090
Rmerge	0.086	0.285
Number of reflections	23320
<I/σ(I)>	30.3	6.4
Completeness [%]	100.0	100
Redundancy	10.3	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE