4RX8

SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor2

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	39.955, 85.333, 89.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 1.590
R-factor	0.1755
Rwork	0.174
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
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	1.620
High resolution limit [Å]	1.590	4.320	1.590
Rmerge	0.064	0.036	0.608
Number of reflections	42157
<I/σ(I)>	12.2
Completeness [%]	99.7	96.1	98.3
Redundancy	4.8	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.3	293	20% PEG 3350, 0.2M potassium formate, pH 7.3, vapor diffusion, temperature 293K