3LCO

Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07816
Spacegroup name	P 43 21 2
Unit cell lengths	62.916, 62.916, 183.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 3.400
R-factor	0.24721
Rwork	0.245
R-free	0.28882
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.713
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (rigid body refinement)
Refinement software	REFMAC (rigid body refinement)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.520
High resolution limit [Å]	3.400	3.400
Number of reflections	5285
<I/σ(I)>	8	1.9
Completeness [%]	95.2	98.5
Redundancy	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	11 mg/mL protein incubated with 4 mM inhibitor at 4C overnight followed by addition of 1 ug Arg-C (per 50 ul sample) at 22C for 24 hours, followed by addition of 0.5 uL of 5 mg/mL leupeptin, followed by mixing with equal volumes of well solution:22.5-35% PEG 4000, 0.1M Tris-HCL pH 8.5, 0.2M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K