6WF3

Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1)

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	2015-10-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	48.547, 124.170, 109.085
Unit cell angles	90.00, 100.92, 90.00

Refinement procedure

Resolution	53.710 - 2.291
R-factor	0.2097
Rwork	0.208
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ob0
RMSD bond length	0.008
RMSD bond angle	1.010
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]	53.710	2.410
High resolution limit [Å]	2.290	2.290
Rmerge	0.057	0.520
Number of reflections	56682	8301
<I/σ(I)>	13
Completeness [%]	99.4	99.7
Redundancy	3.4	3.3
CC(1/2)	0.997	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Naa50 apo protein (14.3 mg/ml) was incubated with compound 1 in a 1:3 molar ratio on ice for 60 min. Reservoir solution containing 0.2 M ammonium sulfate and 30% (w/v) PEG 3K/4K was mixed 1:1 with protein/ligand complex