8F87

Crystal structure of Ebola Zaire envelope glycoprotein GP in complex with compound ARN75092

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-08-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97949
Spacegroup name	H 3 2
Unit cell lengths	113.199, 113.199, 306.021
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.000 - 2.600
R-factor	0.2181
Rwork	0.218
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nae
RMSD bond length	0.004
RMSD bond angle	0.581
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.360	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.101	1.406
Rmeas	0.103	1.440
Rpim	0.022	0.312
Total number of observations	505303	36486
Number of reflections	23674	1722
<I/σ(I)>	22.2	2.4
Completeness [%]	100.0
Redundancy	21.3	21.2
CC(1/2)	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Proplex E2: 8% PEG8000, 0.1 M citrate, pH 5.0, 6.9 mg/mL EbzaA.19907.a.HE11.PD38351, plate: 12752-well E2 drop 2, Puck: PSL-1001, cryoprotectant: 16% PEG8000, 20% glycerol, 0.08 M citrate, pH 5.0, originally obtained from the complex with ARN75231, crystals were soaked in 5 mM ARN75092, 16% PEG8000, 0.1 M citrate, pH 5.0 for 24 hours before freezing