7V3R

Crystal structure of CMET in complex with a 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	2013-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	43.083, 80.833, 90.774
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.070 - 1.700
R-factor	0.1686
Rwork	0.168
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gg5
Data reduction software	DIALS
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1-3660)

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	0.093	0.057	0.426
Total number of observations	254375
Number of reflections	35736	1963	1773
<I/σ(I)>	8.8
Completeness [%]	100.0	99.6	99.9
Redundancy	7.1	6.7	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES, 8% isopropanol, 3 mM TECP, 16% PEG4000, pH7.5