8FBQ

Crystal structure of Plasmodium vivax glycylpeptide N-tetradecanoyltransferase (N-myristoyltransferase, NMT) bound to myristoyl-CoA and inhibitor 12b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-05-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 43 21 2
Unit cell lengths	91.930, 91.930, 101.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 1.650
R-factor	0.1375
Rwork	0.136
R-free	0.16480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nxg
RMSD bond length	0.010
RMSD bond angle	1.085
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.1-4122-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.116	0.032	0.889
Rmeas	0.120	0.033	0.924
Rpim	0.032	0.009	0.246
Total number of observations	751443
Number of reflections	52868	2903	2577
<I/σ(I)>	5.3
Completeness [%]	100.0	100	100
Redundancy	14.2	13.6	13.4
CC(1/2)		0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	JCSG+ condition A1: 0.2 M lithium sulfate, 0.1 M sodium acetate, 50% PEG 400, pH 4.5