9PHQ

Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with fusion inhibitor cyclic peptide CP141088 (CP14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0331
Spacegroup name	I 21 3
Unit cell lengths	159.195, 159.195, 159.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.520 - 2.870
R-factor	0.2057
Rwork	0.203
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.575
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.520	2.920
High resolution limit [Å]	2.870	2.870
Number of reflections	15428	702
<I/σ(I)>	36.8
Completeness [%]	99.0
Redundancy	17.7
CC(1/2)	0.970	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	H1/PR8: 10 mg/ml, 0.2 M magnesium nitrate, 20% (w/v) polyethylene glycol 3350.