4IBE

Ebola virus VP35 bound to small molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792370
Spacegroup name	P 21 21 21
Unit cell lengths	51.570, 65.509, 72.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.502 - 1.950
R-factor	0.1874
Rwork	0.182
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.115	0.052	0.862
Number of reflections	17475
<I/σ(I)>	6
Completeness [%]	93.6	86	94.5
Redundancy	4.4	4.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100 mM sodium citrate, pH5.5, 15% PEG3350, 10%DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 298K