4RX7

SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor

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	2012-02-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	39.850, 85.230, 89.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.620 - 1.800
R-factor	0.1817
Rwork	0.181
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.148	0.102	0.856
Number of reflections	29048
<I/σ(I)>	8.1
Completeness [%]	99.8	99.4	97.5
Redundancy	4.7	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	20% PEG 3350, 0.2M ammonium formate, pH 6.0, vapor diffusion, temperature 293K