5EA6

Crystal Structure of Inhibitor BTA-9881 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)	1.000
Spacegroup name	P 41 3 2
Unit cell lengths	170.160, 170.160, 170.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.120 - 2.750
R-factor	0.204
Rwork	0.202
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mms
RMSD bond length	0.007
RMSD bond angle	0.977
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]	49.120	49.120	2.940
High resolution limit [Å]	2.750	7.780	2.750
Rmerge	0.280	0.059	3.695
Rpim	0.048	0.010	0.663
Total number of observations	790190	42534	125566
Number of reflections	22527
<I/σ(I)>	14.8	47.9	1.5
Completeness [%]	100.0	99.6	100
Redundancy	35.1	37.2	31.4
CC(1/2)	0.998	0.999	0.582

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