7MHE

Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7957

This is a non-PDB format compatible entry.

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	2016-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03316
Spacegroup name	P 21 21 21
Unit cell lengths	52.680, 56.500, 75.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.849 - 2.800
Rwork	0.213
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tjm
RMSD bond length	0.008
RMSD bond angle	1.494
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]	45.300	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.200	1.190
Number of reflections	5295	759
<I/σ(I)>	5.2	1.4
Completeness [%]	90.7
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.3 uL of 8 mg/ml FAS-TE in 100 mM NaCl, 50 mM BisTris pH 6.0, 10 mM DTT, 0.5 mM of the inhibitor and 1% DMSO was mixed with 0.2 uL of well solution 10% PEG400, 50 mM Tris-Cl pH 8.5, 1.0 mM DTT, 1.0 mM Ethylenediaminetetraacetic acid disodium salt (EDTA), 300 mM NaCl.