4PX6

SYK catalytic domain in complex with a potent pyridopyrimidinone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 8-BM
Synchrotron site	APS
Beamline	8-BM
Temperature [K]	200
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	39.889, 85.161, 88.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.370 - 1.600
R-factor	0.1761
Rwork	0.175
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xba
RMSD bond length	0.010
RMSD bond angle	0.950
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.160	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.035	0.397
Number of reflections	240351
<I/σ(I)>	24.4	2.2
Completeness [%]	93.1	85.3
Redundancy		2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	20% PEG3350, 0.2M ammonium fluoride, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K