5VLI

Computationally designed inhibitor peptide HB1.6928.2.3 in complex with influenza hemagglutinin (A/PuertoRico/8/1934)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976484
Spacegroup name	H 3 2
Unit cell lengths	110.649, 110.649, 327.378
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.345 - 1.799
R-factor	0.1835
Rwork	0.182
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rvx
RMSD bond length	0.018
RMSD bond angle	1.454
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.799	1.800
Rpim	0.023	0.470
Number of reflections	71757
<I/σ(I)>	27	1.9
Completeness [%]	100.0	100
Redundancy	16.1	14.3
CC(1/2)	0.973	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	5% PEG 3000, 30% PEG 200, 100 mM MES pH 6.0