1CA8

Thrombin inhibitors with 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	71.130, 72.120, 73.140
Unit cell angles	90.00, 100.80, 90.00

Refinement procedure

Resolution	7.000 - 2.100
R-factor	0.157 *
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]		2.300
High resolution limit [Å]	2.100 *	2.100
Rmerge	0.052	0.090
Total number of observations	26856 *
Number of reflections	18157
<I/σ(I)>	14.4	2.5
Completeness [%]	79.0 *	74
Redundancy	1.5 *	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		CRYSTALLIZED FROM 25% PEG 8K, 0.1M SOD, PHOSPHATE BUFFER PH 7.5, MACROSEEDED TO MAKE LARGER CRYSTALS

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)