9FED

Single-chain chimeric protein mimicking the interaction between HR1 and HR2 in HIV gp41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-23
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.87313
Spacegroup name	C 1 2 1
Unit cell lengths	50.363, 79.360, 56.841
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	19.840 - 2.300
R-factor	0.2138
Rwork	0.212
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.438
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.840	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.091	0.548
Rmeas	0.111	0.662
Rpim	0.062	0.366
Total number of observations	30170	2988
Number of reflections	9644	954
<I/σ(I)>	6.1	1.8
Completeness [%]	98.4
Redundancy	3.1	3.1
CC(1/2)	0.995	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	0.1M sodium citrate, 30% (w/v) PEG4000