6B1L

Crystal structure of glycylpeptide N-tetradecanoyltransferase from Plasmodium vivax in complex with inhibitor IMP-0001173

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	80.030, 81.490, 119.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 2.300
R-factor	0.2339
Rwork	0.232
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0x
RMSD bond length	0.002
RMSD bond angle	0.543
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.170	48.170	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.058	0.022	0.517
Rmeas	0.065	0.025	0.577
Total number of observations	189923
Number of reflections	35084	449	2393
<I/σ(I)>	19.19	55.28	3.03
Completeness [%]	99.1	97.8	92.3
Redundancy	5.413	4.67	4.785
CC(1/2)	0.999	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	PlviB.18219.a.FR2.PS38192 at 13.5 mg/mL was incubated with final concentrations of 0.4 mM Myristoyl-CoA and 0.4 mM IMP-0001173 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 pH = 8.5 and 49 % of Precipitant Mix 1 (40% (v/v) PEG 500-MME: 20 % (w/v) PEG 20000), Tray 101d6, puck hr00407-15