6CFP

CRYSTAL STRUCTURE OF POLYMERASE ACID PROTEIN (PA) FROM INFLUENZA A VIRUS, WILSON-SMITH/1933 (H1N1) BOUND TO FRAGMENT HIT BSI-70565 1-{1-[4-FLUOROPHENYL)METHYL]-2-METHYL-1H-IMIDAZOL-4-YL}ETHAN-1-ONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	68.820, 68.820, 397.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.130 - 2.450
Rwork	0.179
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iuj
RMSD bond length	0.007
RMSD bond angle	0.812
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.072	0.531
Number of reflections	21829
<I/σ(I)>	21.87	4.72
Completeness [%]	99.9	100
Redundancy	9.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	MOLECULAR DIMENSIONS MORPHEUS SCREEN D10: 10% PEG 8000, 20% ETHYLENE GLYCOL; 20MM OF EACH 1, 6-HEXANEDIOL, 1-BUTANOL, 1,2-PROPANEDIOL, 2-PROPANOL, 1,4- BUTANEDIOL, 1,3-PROPANEDIOL; 100MM TRIS/BICINE PH 8.5; INVAA.07057.A.D15. AT 20.0 MG/ML, OVERNIGHT SOAK WITH 7 MM BSI70565, DIRECT CRYO; tray 297881d10, puck WXU6-7