6J5E

Crystal structure of HIV-1 fusion inhibitor SC29EK complexed with gp41 NHR (N44)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979150
Spacegroup name	P 21 21 21
Unit cell lengths	36.500, 39.860, 171.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.825 - 2.330
R-factor	0.2359
Rwork	0.233
R-free	0.28590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h0n
RMSD bond length	0.003
RMSD bond angle	0.491
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.825	2.440
High resolution limit [Å]	2.330	2.330
Rmerge	0.083	0.861
Rmeas	0.099
Number of reflections	20721	3031
<I/σ(I)>	10.16	1.53
Completeness [%]	98.0	90.6
Redundancy	3.19
CC(1/2)	0.997	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1M PH3.5 Citric acid, 16%(w/v) PEG8000