1FQ6

X-RAY STRUCTURE OF GLYCOL INHIBITOR PD-133,450 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	86.910, 86.910, 110.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.600 - 2.700
R-factor	0.18
R-free	0.27000
RMSD bond length	0.026 *
RMSD bond angle	0.051 *
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]	15.600
High resolution limit [Å]	2.700
Rmerge	0.154 *	0.812 *
Total number of observations	63513 *
Number of reflections	12831
Completeness [%]	93.7	71.1 *
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)