5EA7

Crystal Structure of Inhibitor BMS-433771 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	CCD
Collection date	2014-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 41 3 2
Unit cell lengths	169.590, 169.590, 169.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.130 - 2.851
R-factor	0.1982
Rwork	0.196
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mms
RMSD bond length	0.006
RMSD bond angle	0.979
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]	41.130	41.130	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.210	0.050	1.669
Rpim	0.074	0.018	0.585
Total number of observations	178444	5725	26080
Number of reflections	20080
<I/σ(I)>	9.1	20.8	2
Completeness [%]	100.0	98.9	100
Redundancy	8.9	7.7	9.2
CC(1/2)	0.994	0.997	0.542

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