9SJQ

Single-chain chimeric protein mimicking the interaction between HR1 and HR2 in HIV gp41 (pH 6.5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	53.755, 79.713, 62.900
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	19.930 - 1.500
R-factor	0.1822
Rwork	0.181
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.930	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.047	0.509
Rmeas	0.066	0.705
Rpim	0.046	0.487
Number of reflections	41887	2032
<I/σ(I)>	8.1	1.2
Completeness [%]	99.1	98.8
Redundancy	2.8	2.7
CC(1/2)	0.993	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	288	0.2M ammonium sulfate, 0.1M MES, 30% PEG 8000