手法: 溶液NMR 詳細: The final structures were further refined by using restained Rosetta (http://psvs-1_4-dev.nesg.org/consRosetta.html) from the CNS coordinates (PDB ID 2mbl) refined in explicit water with the ...詳細: The final structures were further refined by using restained Rosetta (http://psvs-1_4-dev.nesg.org/consRosetta.html) from the CNS coordinates (PDB ID 2mbl) refined in explicit water with the 2747 conformationally restricting constraints and addtional 67 RDC constraints. Same constraints were used for restrained Rosetta refinement. Comparing to the CNS structure with PDB ID 2mbl, this refined structure shows better Procheck and MolProbity quality score but with higher restraint violations.
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D 1H-15N HSQC
1
2
1
2D 1H-13C HSQC
1
3
1
3D HNCO
1
4
1
3DCBCA(CO)NH
1
5
1
3D HN(CA)CB
1
6
1
3D 1H-13C arom NOESY
1
7
1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY
1
8
1
3D (H)CCH-TOCSY
1
9
2
2D 1H-13C HSQC
1
10
3
2D 1H-15N HSQC
-
試料調製
詳細
Solution-ID
内容
溶媒系
1
0.69 mM [U-100% 13C; U-100% 15N] OR33.017, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.69 mM [U-100% 13C; U-100% 15N] OR33.007, 90% H2O/10% D2O