5TOL

CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	101.490, 101.490, 171.237
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.650 - 2.510
R-factor	0.2037
Rwork	0.201
R-free	0.25690
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.650	2.640
High resolution limit [Å]	2.510	2.510
Number of reflections	18647
<I/σ(I)>	25.7	5.6
Completeness [%]	100.0	100
Redundancy	18.3	19
CC(1/2)		0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	298