Experiment: 2K4X

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
2	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
4	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
5	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
6	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
7	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
8	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
9	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
10	3D CCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
11	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
12	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298
13	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	100% D2O	300	7	ambient	298
14	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] 30S ribosomal protein S27A, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 uM ZnSO4, 10 mM [U-100% 2H] DTT, 0.01 % sodium azide, 10 mM benzamidine	90% H2O/10% D2O	300	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Sparky	3.95	Goddard
3	peak picking	Sparky	3.95	Goddard
4	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	CNS	1.0	Brunger, Adams, Clore, Gros, Nilges and Read
7	nmr structure quality assessment	AutoStructure		Huang, Tejero, Powers and Montelione

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 R01GM133198.