2WGO

Structure of ranaspumin-2, a surfactant protein from the foam nests of a tropical frog

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CBCACONH	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
2	CCCONH	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
3	HBCBCGCDCEHE	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
4	HBCBCGCDHD	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
5	HNCACB	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
6	HNCACO	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
7	HNCO	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
8	HSQC 308K	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
9	HBHACONH	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
10	HNHAHB	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
11	HSQC 303K	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
12	13C HSQC	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
13	13C NOESY	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
14	15N-NOESY(2)	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
15	HCCH- TOCSY	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
16	HSQC PRE D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
17	HSQC CN2	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
18	HSQC T=0 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
19	HSQC T=15 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
20	HSQC T=30 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
21	HSQC T=45 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
22	HSQC T=60 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
23	HSQC T=75 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
24	HSQC T=90 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0
25	HSQC T=105 D2O	RSN-2 0.001000 M, NACL 0.050000 M, NAPI 0.020000 M, D2O 0.050000 M3/M3CN1		70 mM	7.0	1.0 atm	308.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600

NMR Refinement
Method	Details	Software
ARIA-ALIKE	ARIA-ALIKE ITERATIVE ASSIGNMENT INCLUDING PROCHIRAL SWAPPING WITH A METROPOLIS ACCEPTANCE CRITERION. PARALLHDG 5.3 FORCEFIELD.	CNS

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	100
Conformers Submitted Total Number	25
Representative Model	17 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED RSN-2.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, READ,RICE,SIMONSON,WARREN
2	structure solution	CCPNMR ANALYSIS	ANALYSIS
3	structure solution	TOPSPIN
4	structure solution	CNS
5	structure solution	CCPNMR ANALYSIS	ANALYSIS
6	structure solution	AZARA

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

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Structure of ranaspumin-2, a surfactant protein from the foam nests of a tropical frog