4UZH

SAR156497 an exquisitely selective inhibitor of Aurora kinases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Spacegroup name	P 1 21 1
Unit cell lengths	47.997, 45.585, 59.319
Unit cell angles	90.00, 98.34, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.205
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	1.232
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.840	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.120	0.230
Number of reflections	16871
<I/σ(I)>	3.1	2.3
Completeness [%]	96.8	97.5
Redundancy	2.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		28% PEG 400, 200 MM NAACETATE, 5MM DTT, 100 MM TRIS PH 8