1ZMJ

Crystal Structure of the Catalytic Domain of Factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	2003-05-09
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	120.775, 120.775, 120.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.470 - 2.000
Rwork	0.201
R-free	0.22300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1zhr
RMSD bond length	0.006
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]	28.470	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.078	0.370
Number of reflections	19933
<I/σ(I)>	21.8	4.7
Completeness [%]	100.0
Redundancy	6.6

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