3SOR

Factor XIa in complex with a clorophenyl-tetrazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Detector technology	IMAGE PLATE
Collection date	2010-01-11
Detector	RIGAKU
Spacegroup name	P 21 21 21
Unit cell lengths	59.988, 60.069, 67.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 1.800
Rwork	0.222
R-free	0.29630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	proprietary FXIa structure
RMSD bond length	0.012
RMSD bond angle	1.447
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.860
High resolution limit [Å]	1.800
Number of reflections	21903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Co-crystallization by adding seeds to the crystal drops using a Hampton seed hair. Incubation @ 20 C. crystal. solution: 0.1 M citrate pH 4.5-5.25, 22-24 % PEG4000. cryoprotectant: 75 % mother liquor + 25 % Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K