7V3S

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	42.999, 80.397, 91.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.770 - 1.900
R-factor	0.1655
Rwork	0.164
R-free	0.19540
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.100	0.055	0.491
Total number of observations	179020
Number of reflections	25616	1426	1237
<I/σ(I)>	7.7
Completeness [%]	99.9	99.8	99.8
Redundancy	7	6.6	7.1

Crystallization Conditions

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