5CXZ

SYK catalytic domain complexed with naphthyridine 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	2009-10-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	40.080, 87.980, 88.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.220 - 1.700
R-factor	0.1952
Rwork	0.195
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.075	0.035	0.598
Rmeas	0.085	0.041	0.694
Rpim	0.039	0.019	0.342
Total number of observations	140709
Number of reflections	31610
<I/σ(I)>	11.6
Completeness [%]	90.3	99.5	64.7
Redundancy	4.5	4.5	3.6
CC(1/2)		0.996	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350 15%, cesium chloride 0.15M