1BB0

THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES

Experimental procedure

Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1995-09-15
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	71.140, 72.260, 72.730
Unit cell angles	90.00, 100.70, 90.00

Refinement procedure

Resolution	7.000 - 2.100
R-factor	0.17 *
Rwork	0.157
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tmb
RMSD bond length	0.012
RMSD bond angle	0.042
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]		2.400
High resolution limit [Å]	2.100 *	2.100
Rmerge	0.059	0.137 *
Total number of observations	36756 *
Number of reflections	19592
<I/σ(I)>	12.2	2.5
Completeness [%]	86.0	39
Redundancy	1.8 *	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG8000	28 (%)
2	1	1	Tris	0.1 (M)
3	1	1	sodium acetate	0.2 (M)
4	1	1		1 (mM)
5	1	2	protain	15 (mM)