4I0R

Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide

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
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	39.785, 85.118, 90.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.080 - 2.100
R-factor	0.23682
Rwork	0.235
R-free	0.27151
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1xbb
RMSD bond length	0.009
RMSD bond angle	1.101
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.080	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	18234
<I/σ(I)>	17.3	1.9
Completeness [%]	99.0	95.3
Redundancy	4.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	28% PEG4000, 0.2 M ammonium sulfate, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 283K