6VLU

Factor XIa in complex with compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.54182
Spacegroup name	P 21 21 21
Unit cell lengths	59.126, 59.886, 68.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.600
R-factor	0.2034
Rwork	0.201
R-free	0.24590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	d*TREK (9.5L)
Phasing software	BUSTER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000	44.620	1.650
High resolution limit [Å]	1.596	3.440	1.600
Rmerge	0.078	0.055	0.387
Rmeas	0.078
Number of reflections	20599	2359	369
<I/σ(I)>	7.2	17.7	1.6
Completeness [%]	62.8	67.9	11.5
Redundancy	2.39	2.96	1.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M citrate pH 5, 23% PEG4000, seeded.