1FQ8

X-RAY STRUCTURE OF DIFLUOROSTATINE INHIBITOR CP81,198 BOUND TO SACCHAROPEPSIN

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	86.820, 86.820, 110.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.400 - 2.800
R-factor	0.19
R-free	0.27000
RMSD bond length	0.015 *
RMSD bond angle	0.044 *
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]	15.400
High resolution limit [Å]	2.800	2.800
Rmerge	0.060	0.265 *
Total number of observations	58457 *
Number of reflections	12107 *
Completeness [%]	98.7 *	91.5 *
Redundancy	4.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5	298	PEG 6000, Sodium Acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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)