3O50

Crystal structure of benzamide 9 bound to AuroraA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 32-ID
Synchrotron site	APS
Beamline	32-ID
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	118.320, 125.000, 76.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.285
R-free	0.35100
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.103
Number of reflections	19113
<I/σ(I)>	8.5
Completeness [%]	95.8	72.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	277	0.5 or 1.0 M LiCl, 12.5-25% PEG4000, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K