7MHD

Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	53.886, 61.486, 77.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.930 - 2.030
R-factor	0.1956
Rwork	0.193
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tjm
RMSD bond length	0.007
RMSD bond angle	1.526
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.930	2.080
High resolution limit [Å]	2.000	2.030
Rmerge	0.049	0.618
Number of reflections	16885	1031
<I/σ(I)>	15.1	2.1
Completeness [%]	98.2	82.5
Redundancy	4.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.3 ul of 8 mg/ml FASN-TE in 100 mM NaCl, 50 mM BisTris pH 6.0, 10 mM DTT, 0.5 mM of the inhibitor and 1% DMSO were mixed with 0.2 ul of well solution 10% PEG400, 50 mM TRIS-Cl pH 8.5, 1 mM DTT, 1 mM Ethylenediaminetetraacetic acid disodium salt (EDTA), 300 mM NaCl.