3AMA

Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91969
Spacegroup name	P 21 21 21
Unit cell lengths	72.420, 74.720, 80.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.420 - 1.750
R-factor	0.19752
Rwork	0.196
R-free	0.22306
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cdk
RMSD bond length	0.009
RMSD bond angle	1.146
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	43.690
High resolution limit [Å]	1.750
Rmerge	0.069
Number of reflections	43939
<I/σ(I)>	6.2
Completeness [%]	99.8
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	25mM Tris-HCl, 25mM NaCl, 1.5mM octanoyl-N-methylglucamide, 1mM (5-24)-PKI,12-20% (v/v) methanol, 2-methyl 2,4-pentanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K