1AWF

NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT

Experimental procedure

Source details	ENRAF-NONIUS
Temperature [K]	290
Detector technology	DIFFRACTOMETER
Collection date	1993-12-15
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	71.920, 71.840, 73.010
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.196
Rwork	0.196
Structure solution method	DIFFERENCE FOURIER
RMSD bond length	0.016 *
RMSD bond angle	3.100 *
Data reduction software	CCP4
Data scaling software	CCP4
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.200	2.200
Rmerge	0.060 *
Number of reflections	16555
Completeness [%]	98.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7	20 *	CRYSTALS WERE GROWN BY MACROSEEDING A SOLUTION OF 100MM HEPES PH 7.0, 22% PEG4K, 200MM NACL. THE SOLUTION CONTAINED 25%DMSO. PROTEIN CONCENTRATION OF 5MG/ML.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	PEG4000	12.5 (%)
3	1	drop	HEPES	50 (mM)
4	1	drop		100 (mM)
5	1	reservoir	PEG4000	30 (%)
6	1	reservoir	HEPES	100 (mM)
7	1	reservoir		1.6 (M)