Experiment: 6ZYG

SOLUTION NMR - SOLUTION SCATTERING

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	298	Bruker AVANCE 600
2	2D 1H-15N HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	300	Bruker AVANCE 600
3	2D 1H-15N HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
4	2D 1H-15N HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	305	Bruker AVANCE 600
5	2D 1H-15N HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	308	Bruker AVANCE 600
6	2D 1H-13C HSQC aliphatic	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
7	2D 1H-13C HSQC aromatic	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
8	3D HNCO	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
9	3D HN(CA)CO	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
10	3D HNCA	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
11	3D HN(CO)CA	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
12	3D HNCACB	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
13	3D HNHA	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
14	3D HNHB	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
15	3D HCCH-TOCSY	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
16	3D 1H-15N TOCSY	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
17	3D 1H-15N NOESY	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
18	3D 1H-13C NOESY aliphatic	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
19	3D 1H-13C NOESY aromatic	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
20	2D 1H-15N TROSY-HSQC	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
21	2D 1H-13C HSQC aliphatic, constant time	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
22	2D 1H-13C HSQC aromatic, constant time	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
23	2D 1H-13C{15N} spin-echo difference CT-HSQC, experiment to measure J(C-N)	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
24	2D 1H-13C{13CO} spin-echo difference CT-HSQC, experiment to measure J(C-CO)	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600
25	2D 1H-13C{13CA} spin-echo difference CT-HSQC, experiment to measure J(CD-CA)	0.37 mM 13C-99%,15N-99% protein, 5.76 mM Na2HPO4, 12.24 mM NaH2PO4, 1.5 mM TMSP, 0.05 % NaN3	90% H2O/10% D2O	35 mM	6.5	1 atm	303	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations (with minimal CYANA target function)
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CARA		Keller and Wuthrich
4	peak picking	CARA		Keller and Wuthrich
5	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
6	data analysis	TALOS-N		Cornilescu, Delaglio and Bax

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.

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6ZYG

Emfourin (M4in) from Serratia proteamaculans, M4 family peptidase inhibitor