6IG8

Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	62.520, 62.520, 185.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.240 - 1.800
R-factor	0.1579
Rwork	0.156
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lco
RMSD bond length	0.015
RMSD bond angle	1.704
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.240	62.520	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge		0.024	0.524
Rmeas	0.090	0.027	0.592
Rpim	0.031	0.010	0.200
Number of reflections	35007	471	2555
<I/σ(I)>	18.8	23.4	1.4
Completeness [%]	99.8	97.5	100
Redundancy	8.3	6.7	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	11 mg/mL protein, 22.5-35% PEG 4000, 0.1M Tris-HCL pH 8.5, 0.2M MgCl2