1ZTL

Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-m-tolyl-6H-pyrimidin-1-yl}-acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	2004-06-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	121.965, 121.965, 121.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.750 - 2.600
Rwork	0.208
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1zhr
RMSD bond length	0.007
RMSD bond angle	1.200
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]	28.750	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.120	0.366
Number of reflections	9444
<I/σ(I)>	14.4	5.3
Completeness [%]	100.0	100
Redundancy	3.2

Crystallization Conditions

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