5H0N

Crystal structure of HIV-1 fusion inhibitor MT-WQ-IDL bound to gp41 NHR

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	2016-04-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	55.417, 79.236, 70.936
Unit cell angles	90.00, 111.24, 90.00

Refinement procedure

Resolution	39.600 - 2.800
R-factor	0.2392
Rwork	0.237
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cmz
RMSD bond length	0.004
RMSD bond angle	0.465
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.600	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.079
Number of reflections	12009
<I/σ(I)>	9.3
Completeness [%]	84.6
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2 M Zinc Acetate, 0.1 M Imidazole: HCl pH 8.0, 20% (v/v) 1,4-Butanediol