7SSQ

Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0075231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	113.940, 113.940, 308.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.920 - 2.250
R-factor	0.181
Rwork	0.180
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f5u
RMSD bond length	0.009
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20rc1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.050	0.029	0.606
Rmeas	0.056	0.033	0.710
Number of reflections	36679	455	2478
<I/σ(I)>	17.81	41.42	1.66
Completeness [%]	99.1	94.6	91.8
Redundancy	4.94	4.51	3.208
CC(1/2)	0.999	0.998	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	287	Optimization condition around ProPlex screen, condition E1: 100mM sodium acetate / hydrochloride pH 4.8, 7.49% (w/V) PEG 8000, 100mM magnesium chloride: EbzaA.19907.a.HE11.PD38458 at 14.4mg/ml + 1mM BSI111592 / ARN00075231: tray 322840 h3: cryo: 25% EG + 1mM compound: puck sni3-8