5EA5

Crystal Structure of Inhibitor TMC-353121 in Complex with Prefusion RSV F Glycoprotein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	P 41 3 2
Unit cell lengths	169.860, 169.860, 169.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.030 - 3.050
R-factor	0.216
Rwork	0.214
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mms
RMSD bond length	0.006
RMSD bond angle	0.882
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.030	49.030	3.260
High resolution limit [Å]	3.050	8.630	3.050
Rmerge	0.317	0.038	2.379
Rpim	0.064	0.008	0.498
Total number of observations	418216	20487	69015
Number of reflections	16585
<I/σ(I)>	11.9	56.2	1.6
Completeness [%]	100.0	99.5	100
Redundancy	25.2	24.1	23.5
CC(1/2)	0.997	1.000	0.544

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