6NV1

Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	49.806, 49.950, 75.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.579 - 2.500
R-factor	0.2239
Rwork	0.220
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bkk
RMSD bond length	0.012
RMSD bond angle	1.493
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.580	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.126	0.729
Number of reflections	6840	653
<I/σ(I)>	13.27	3.52
Completeness [%]	99.3	98.93
Redundancy	10.3	3.52
CC(1/2)	1.000	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		300	0.045 M HEPES pH 7.5, 19.8% w/v PEG 4000, 0.01 M L-proline, monoolein, MNG-34, spiroadamantyl amine