6WFG

Crystal structure of human Naa50 in complex with an inhibitor (compound 3) 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	2017-07-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	47.830, 102.940, 67.640
Unit cell angles	90.00, 106.71, 90.00

Refinement procedure

Resolution	64.790 - 2.160
R-factor	0.203
Rwork	0.201
R-free	0.25300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.790	64.790	2.280
High resolution limit [Å]	2.160	6.830	2.160
Rmerge	0.044	0.029	0.639
Rmeas	0.053	0.035	0.760
Rpim	0.029	0.019	0.408
Number of reflections	29839	1059	2870
<I/σ(I)>	14.1
Completeness [%]	88.5	96.2	58.1
Redundancy	3.3	3.1	3.3
CC(1/2)	0.998	0.997	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	294.15	Soak of compound into CoA bound 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