6WFK

Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	93
Detector technology	PIXEL
Collection date	2018-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	48.350, 102.380, 67.550
Unit cell angles	90.00, 106.92, 90.00

Refinement procedure

Resolution	64.630 - 1.870
R-factor	0.201
Rwork	0.200
R-free	0.22200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	unpublished model solved using PDB entry 2Ob0
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.630	2.030
High resolution limit [Å]	1.870	1.870
Rmerge	0.054	0.778
Number of reflections	38205	1910
<I/σ(I)>	11.9	1.2
Completeness [%]	91.3	55.5
Redundancy	3.3	2.5
CC(1/2)	0.998	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	294	Compound 4a soaked into crystals of Naa50+CoA. CoA co-crystals: Naa50 apo protein (14.3 mg/ml) was incubated with CoA in a 1:3 molar ratio on ice for 60 min. Crystallization solution: 0.1 M Na acetate, pH5.0, 25% (w/v) PEG 3350, 10 mM Dithiothreitol (DTT), and 0.1% Dioxane