5USQ

ALK-5 kinase inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	41.589, 78.330, 90.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.350 - 2.550
R-factor	0.1817
Rwork	0.179
R-free	0.23050
RMSD bond length	0.007
RMSD bond angle	1.194
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.137	0.052	0.413
Total number of observations	49464
Number of reflections	10064
<I/σ(I)>	6.9
Completeness [%]	98.8	99.7	87.6
Redundancy	4.9	4.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.2	293	16 % PEG 8000 100mM CHES pH 9.2