1BHX

X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	293
Detector technology	DIFFRACTOMETER
Collection date	1996-03
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	71.000, 72.200, 73.100
Unit cell angles	90.00, 100.70, 90.00

Refinement procedure

Resolution	8.000 - 2.300
R-factor	0.187
Rwork	0.187
R-free	0.23200
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1hai
RMSD bond length	0.015
RMSD bond angle	24.300 *
Data reduction software	PROCOR
Data scaling software	PROCOR
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.104 *	0.432 *
Total number of observations	41060 *
Number of reflections	15423
<I/σ(I)>	7.8	3.6
Completeness [%]	95.0	94.6
Redundancy	2.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3		pH 7.3

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	28 (%)
2	1	reservoir		50 (mM)