6VKE

Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein

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	PIXEL
Collection date	2016-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 41 3 2
Unit cell lengths	168.770, 168.770, 168.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.933 - 2.100
R-factor	0.1795
Rwork	0.178
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ea4
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.110	45.110	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.186	0.093	1.621
Rmeas	0.191	0.096	1.676
Rpim	0.043	0.023	0.417
Total number of observations	945480	12159	60177
Number of reflections	48387	753	3907
<I/σ(I)>	12	29.9	1.9
Completeness [%]	100.0	98.7	100
Redundancy	19.5	16.1	15.4
CC(1/2)	0.997	0.998	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	1.64M K/Na tartrate, 0.2M LiSO4, 0.1M CHES pH 9.5