4N9G

Crystal Structure of a Computationally Designed RSV-Presenting Epitope Scaffold And Its Elicited Antibody 17HD9

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	2013-08-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	64.213, 89.266, 104.304
Unit cell angles	89.99, 102.73, 89.91

Refinement procedure

Resolution	48.750 - 2.500
R-factor	0.26496
Rwork	0.263
R-free	0.29516
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	17HD9 N TERMINAL DOMAIN PAIR: PDB ENTRY 3Q6G AND 3EO9. 17HD9 C TERMINAL DOMAIN PAIR: PDB ENTRY 3QHZ AND 3SOB. SCAFFOLD: UNPUBLISHED CRYSTAL STRUCTURE OF UNBOUND SCAFFOLD ALL MODELS HAD EXPECTED CONTACT RESIDUES REMOVED
RMSD bond length	0.005
RMSD bond angle	0.961
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.076	0.212
Number of reflections	76354
<I/σ(I)>	9.4	4.4
Completeness [%]	97.7	97.5
Redundancy	3.9	3.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	14% PEG4000, 0.1M sodium acetate, 0.2M ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K