1QUR

HUMAN ALPHA-THROMBIN IN COMPLEX WITH BIVALENT, BENZAMIDINE-BASED SYNTHETIC INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	1998-11-23
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	71.320, 72.410, 72.330
Unit cell angles	90.00, 100.27, 90.00

Refinement procedure

Resolution	9.000 - 2.000
R-factor	0.2085 *
Rwork	0.209
R-free	0.24680 *
RMSD bond length	0.009
RMSD bond angle	1.525
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	9.000	2.090
High resolution limit [Å]	1.980	1.980
Rmerge	0.128	0.476
Number of reflections	23412
<I/σ(I)>	4	1.2
Completeness [%]	93.4	82
Redundancy	2.3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *	6 *	100 mM Tris/HCl, 300-500 mM NaCl, 22-32% (w/v) PEG 8000, macro seeding, temperature 280K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HEPES	3 (mM)
2	1	drop		150 (mM)
3	1	drop	inhibitor		20 fold excess ob BZA-2
4	1	reservoir	PEG8000	22-32 (%(w/v))
5	1	reservoir		300-500 (mM)
6	1	reservoir	Tris-HCl	100 (mM)