4GG5

Crystal structure of CMET in complex with novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 41 21 2
Unit cell lengths	65.641, 65.641, 186.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.968 - 2.423
R-factor	0.2157
Rwork	0.210
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.058		2.480
High resolution limit [Å]	2.420	10.820	2.420
Rmerge	0.094	0.030	0.638
Number of reflections	15512	199	1147
<I/σ(I)>	15.73	35.09	3.09
Completeness [%]	97.6	85.8	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES, 8% isopropanol, 3mM TECP, 16% PEG4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K