6NTF

Crystal structure of a computationally optimized H5 influenza hemagglutinin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-28
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	101.518, 101.518, 450.084
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.082 - 2.800
R-factor	0.2386
Rwork	0.237
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fk0
RMSD bond length	0.008
RMSD bond angle	1.333
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.082	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.128	0.315
Rmeas	0.134	0.445
Rpim	0.040	0.315
Number of reflections	22588	2212
<I/σ(I)>	14.73	1.86
Completeness [%]	99.1	98.78
Redundancy	11.1	2
CC(1/2)	0.996	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	30% PEG 400, 200 mM MgCl2.6H2O, and 100 mM HEPES pH 7.5