5W5U

Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with cyclic peptide CP141037 (P4)

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]	80
Detector technology	PIXEL
Collection date	2014-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	I 21 3
Unit cell lengths	161.362, 161.362, 161.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.646 - 2.461
R-factor	0.2119
Rwork	0.210
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ru7
RMSD bond length	0.007
RMSD bond angle	0.964
Data reduction software	HKL-2000 (v712)
Data scaling software	HKL-2000 (v712)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.460	2.460
Rpim	0.040	0.440
Number of reflections	25055	1249
<I/σ(I)>	13.3	1.9
Completeness [%]	98.4	100
Redundancy	4.4	4.4
CC(1/2)	0.930	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	HA conc. 11 mg/ml 1M lithium chloride 10% w/v PEG 6000 0.1M sodium citrate, pH= 5.0