1ZTJ

Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-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	2002-04-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	120.674, 120.674, 120.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.440 - 2.050
Rwork	0.200
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1zhr
RMSD bond length	0.006
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]	28.440	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.081	0.342
Number of reflections	18352
<I/σ(I)>	14.3	3.4
Completeness [%]	99.2	99.1
Redundancy	3.4

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