ISDA: 2KVB

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	3D_15N-separated_NOESY	1.25 mM [U-100% 13C; U-100% 15N] CI-MPR domain5-1, 10 mM [U-2H] bis-tris-2, 150 mM sodium chloride-3, 8 mM N-acetylglucosaminyl 6-phosphomethylmannoside-4, 95% H2O, 5% D2O	150	95% H2O/5% D2O	6.5	AMBIENT	308
2	3D_13C-separated_NOESY	1.25 mM [U-100% 13C; U-100% 15N] CI-MPR domain5-1, 10 mM [U-2H] bis-tris-2, 150 mM sodium chloride-3, 8 mM N-acetylglucosaminyl 6-phosphomethylmannoside-4, 95% H2O, 5% D2O	150	95% H2O/5% D2O	6.5	AMBIENT	308
3	3D_13C-separated_NOESY (AROMATIC)	1.25 mM [U-100% 13C; U-100% 15N] CI-MPR domain5-1, 10 mM [U-2H] bis-tris-2, 150 mM sodium chloride-3, 8 mM N-acetylglucosaminyl 6-phosphomethylmannoside-4, 95% H2O, 5% D2O	150	95% H2O/5% D2O	6.5	AMBIENT	308

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement

Method	Details	Software
AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT	STRUCTURES ARE BASED ON A TOTAL OF 2325 NOE CONSTRAINTS (416 INTRA, 546 SEQUENTIAL, 271 MEDIUM, and 1092 LONG RANGE) AND 189 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. AUTHOR STATES THAT THE DATA WAS COLLECTED IN THE PRESENCE OF BOTH RECEPTOR AND LIGAND N-ACETYLGLUCOSAMINYL 6-PHOSPHOMETHYLMANNOSIDE. HOWEVER THE LIGAND COORDINATES WERE NOT REFINED AND THEREFORE NOT DEPOSITED	1

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	2.9.3	Xplor-NIH	SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M.
2	collection	2.1	TopSpin	Bruker
3	processing	2007	NMRPipe	Delagio,F. et al.
4	data analysis	1.3	XEASY	Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.
5	data analysis	2.1	GARANT	C. Bartels
6	structural calculation	2.1	CYANA	Guntert, P.