4WNM

SYK catalytic domain in complex with a potent triazolopyridine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	39.871, 84.820, 90.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2067
Rwork	0.204
R-free	0.26000
RMSD bond length	0.013
RMSD bond angle	1.517
Data reduction software	HKL-2000
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.082	0.042	0.760
Total number of observations	24433
Number of reflections	9994
<I/σ(I)>	11.2
Completeness [%]	88.9	78.8	88.6
Redundancy	2.4	2.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	100 mM MES pH 5.3, 150 mM Ammonium sulfate, and 22% PEG 3350