5TKS

FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE

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	2009-02-17
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
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	22.690 - 1.550
R-factor	0.16
Rwork	0.160
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty7
RMSD bond length	0.010
RMSD bond angle	1.120
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	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.054	0.522
Number of reflections	54762
<I/σ(I)>	25.6	3.1
Completeness [%]	98.0	97.1
Redundancy	4.5	4.6

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