1ZPC

Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	2002-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	121.119, 121.119, 121.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.550 - 2.600
Rwork	0.202
R-free	0.22900
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
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.550	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.099	0.360
Number of reflections	9256
<I/σ(I)>	19.5	5.6
Completeness [%]	100.0	100
Redundancy	7.1

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