7SSR

Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0075093

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	114.070, 114.070, 308.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.930 - 2.500
R-factor	0.1748
Rwork	0.173
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f5u
RMSD bond length	0.006
RMSD bond angle	0.754
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	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.056	0.032	0.619
Rmeas	0.062	0.037	0.695
Number of reflections	26682	310	1972
<I/σ(I)>	16.24	32.48	2.34
Completeness [%]	98.2	87.3	99.5
Redundancy	4.711	4.161	4.739
CC(1/2)	0.998	0.998	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.3	287	Optimization condition around ProPlex screen, condition E1: 100mM sodium acetate / hydrochloride pH 4.3, 8.07% (w/V) PEG 8000, 100mM magnesium chloride: EbzaA.19907.a.HE11.PD38458 at 14.4mg/ml + 1mM BSI110988 / ARN00075093: tray 322831c7: cryo: 25% EG + 1mM compound: puck sni3-1