1FQ4

CRYSTAL STRUCTURE OF A COMPLEX BETWEEN HYDROXYETHYLENE INHIBITOR CP-108,420 AND YEAST ASPARTIC PROTEINASE A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.5
Synchrotron site	SRS
Beamline	PX9.5
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	86.910, 86.910, 110.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.200 - 2.700
R-factor	0.17
R-free	0.27000 *
RMSD bond length	0.014 *
RMSD bond angle	0.039 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((AGROVATA)
Phasing software	AMoRE
Refinement software	RESTRAIN

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.200
High resolution limit [Å]	2.700
Rmerge	0.083 *	0.505 *
Total number of observations	51435 *
Number of reflections	12874
Completeness [%]	94.2	75.7 *
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5		PEG 6000, sodium acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	10-25 (%(w/v))
2	1	reservoir	sodium acetate	0.01 (M)	pH5.5
3	1	drop	protein	10 (mg/ml)