5QTT

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]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	2011-09-09
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54178
Spacegroup name	P 32 2 1
Unit cell lengths	79.040, 79.040, 105.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.800 - 2.230
R-factor	0.186
Rwork	0.185
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.450	2.350
High resolution limit [Å]	2.230	2.230
Number of reflections	18542
<I/σ(I)>	30.4	9.7
Completeness [%]	97.2	94.7
Redundancy	10.7	10.1

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