6BML

Structure of human DHHC20 palmitoyltransferase, irreversibly inhibited by 2-bromopalmitate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.27951
Spacegroup name	P 63
Unit cell lengths	99.794, 99.794, 159.947
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.808 - 2.950
R-factor	0.2366
Rwork	0.236
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.426
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.810	28.810	3.130
High resolution limit [Å]	2.950	8.850	2.950
Rmerge	0.154	0.041	3.930
Rmeas	0.160	0.042	4.059
Rpim	0.040	0.011	1.010
Total number of observations	297993
Number of reflections	19027	709	3072
<I/σ(I)>	13.6
Completeness [%]	99.9	97.1	99.8
Redundancy	15.7	14.7	15.7
CC(1/2)	0.999	1.000	0.284

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.1M HEPES, pH 7.03, 50mM KH2PO4, 31% PEG 300, 50mM DTT, and 2.5% 2,5-hexanediol