1ZTK

Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	2004-06-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	121.791, 121.791, 121.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.710 - 2.500
Rwork	0.215
R-free	0.24000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1zhr
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.710	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.077	0.358
Number of reflections	10544
<I/σ(I)>	20.9	4.9
Completeness [%]	99.9	100
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	283	ammonium sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K