6WFN

Crystal structure of human Naa50 in complex with AcCoA 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	2019-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	34.430, 62.700, 38.770
Unit cell angles	90.00, 111.37, 90.00

Refinement procedure

Resolution	36.100 - 1.070
R-factor	0.19
Rwork	0.189
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	previously determined in-house structure
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.110	1.130
High resolution limit [Å]	1.070	1.070
Rmerge	0.038	0.351
Number of reflections	55133	2758
<I/σ(I)>	14.7	2.2
Completeness [%]	87.4	38.3
Redundancy	3	1.7
CC(1/2)	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.77	294	Naa50 apo protein (13.0 mg/ml) was incubated with 4a and AcCoA in a 1:3:3 molar ratio on ice for 60 min. Reservoir solution containing 0.1 M Bis_tris, pH 5.77 and 21% w/v PEG 3350 was mixed 0.2ul:0.2ul with Naa50:4b:AcCoA complex