5Z0W

Crystal structure of HIV-1 fusion inhibitor SC29EK complexed with gp41 NHR (N36)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.977750
Spacegroup name	H 3
Unit cell lengths	56.925, 56.925, 51.454
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.597 - 1.896
R-factor	0.208
Rwork	0.206
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h0n
RMSD bond length	0.008
RMSD bond angle	0.810
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]	35.597	2.010
High resolution limit [Å]	1.896	1.900
Rmerge	0.073	0.845
Number of reflections	4928	768
<I/σ(I)>	11.21	1.68
Completeness [%]	99.5	97.3
Redundancy	4.53	4.24
CC(1/2)	0.997	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	0.1M Tris-cl PH8.0, 28%w/v PEG4000