5KWW

Crystal Structure of Inhibitor JNJ-53718678 In Complex with Prefusion RSV F Glycoprotein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 41 3 2
Unit cell lengths	169.990, 169.990, 169.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.756 - 2.500
R-factor	0.2116
Rwork	0.210
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ea4
RMSD bond length	0.005
RMSD bond angle	0.833
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.660	56.660	2.620
High resolution limit [Å]	2.500	8.290	2.500
Rmerge	0.197	0.032	2.126
Rmeas	0.201
Rpim	0.042
Number of reflections	29656
<I/σ(I)>	16.9
Completeness [%]	100.0	99.8	100
Redundancy	22.5	20.6	20.8
CC(1/2)	0.998	1.000	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	1.54 M potassium/sodium tartrate, 0.2 M lithium sulfate, 0.1 M CHES, pH 9.5