7QY9

The structure of T.forsythia NanH with oseltamivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97951
Spacegroup name	P 41 21 2
Unit cell lengths	79.501, 79.501, 348.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.634 - 1.920
Rwork	0.313
R-free	0.34570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bbw
RMSD bond length	0.005
RMSD bond angle	1.318
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.500	1.950
High resolution limit [Å]	1.920	1.920
Number of reflections	87048	4278
<I/σ(I)>	10.6	1.8
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.998	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	300	7% PEG6000 100 mM HEPES buffer