6NXG

Crystal structure of glycylpeptide N-tetradecanoyltransferase from Plasmodium vivax in complex with inhibitor 303a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	57.420, 119.030, 175.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.290 - 1.600
R-factor	0.15037
Rwork	0.149
R-free	0.17409
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ynd
RMSD bond length	0.007
RMSD bond angle	1.426
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.290	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.088	0.539
Rmeas	0.096	0.589
Number of reflections	158878	11632
<I/σ(I)>	14.82	3.2
Completeness [%]	100.0	100
Redundancy	6.3	6.2
CC(1/2)	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PlviB.18219.a.FR2.PS38192 at 13.5 mg/mL was incubated with final concentrations of 0.8 mM Myristoyl-CoA and 0.8 mM compound at 4C for 30 min, then mixed with 1:1 with 0.06M Magnesium chloride hexahydrate: 0.0.06M Calcium chloride dihydrate, 0.1M Tris (base): BICINE 49 % of Precipitant Mix 1 (40% (v/v) PEG 500-MME: 20 % (w/v) PEG 20000