Experiment: 4B2R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CBCANH	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
2	CBCA(CO)NH	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
3	HN(CA)CO	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
4	HNCO	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
5	HBHA(CO)NH	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
6	1H-15N HSQC	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
7	CC(CO)NH	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
8	H(CCO)NH	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
9	HCCH-TOCSY	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
10	1H-13C HSQC	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
11	1H-15N NOESY	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
12	AROMATIC 13C HSQC	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
13	(HB)CB(CGCD)HD	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
14	(HB)CB(CGCDCE)HE	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0
15	1H-13C NOESY	90% H2O/10% D2O		0.02	6.7	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing	THE STRUCTURE WAS REFINED IN EXPLICIT WATER IN CNS. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	CNS

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED FH10-11

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,SIMONSON,WARREN
2	structure solution	CNS	1.2
3	structure solution	PROCHECK / PROCHECK-NMR	3.4.3
4	structure solution	TopSpin	1.3
5	structure solution	MOLMOL	2
6	structure solution	Azara	2.0
7	structure solution	CcpNmr Analysis	2.0
8	structure solution	CcpNmr Analysis	2.1
9	structure solution	CcpNmr Analysis	2.2

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.