5Q0E

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-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	2009-08-07
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	78.800, 78.800, 106.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.020 - 2.120
R-factor	0.174
Rwork	0.173
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.010
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	2.200
High resolution limit [Å]	2.120	2.120
Number of reflections	22169
<I/σ(I)>	34.8	8.4
Completeness [%]	99.9	100
Redundancy	10.4	7.4

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