1BA8

THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES

Experimental procedure

Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1995-08
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	71.260, 72.290, 72.990
Unit cell angles	90.00, 100.90, 90.00

Refinement procedure

Resolution	7.000 - 1.800
R-factor	0.152 *
Rwork	0.152
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tmb
RMSD bond length	0.018
RMSD bond angle	0.040
Data reduction software	R-AXIS (II)
Data scaling software	R-AXIS (II)
Phasing software	X-PLOR
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.078 *	0.184 *
Total number of observations	40769 *
Number of reflections	22257
<I/σ(I)>	14	2.5
Completeness [%]	61.0	38
Redundancy	1.8 *	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		used to seeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	24 (%)
2	1	reservoir	phosphate	0.1 (M)
3	1	reservoir		1 (mM)