Experiment: 2KUM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.05 mM [U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
2	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
3	3D HNCO	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
4	3D HNCA	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
5	3D HN(CO)CA	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
6	3D HNCACB	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
7	3D HN(COCA)CB	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
8	3D HN(CA)CO	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
9	3D intra-HNCA	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
10	3D (H)NNH-NOESY	1.05 mM [U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
11	3D H(CCO)NH	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
12	3D C(CO)NH	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
13	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
14	3D 1H-15N TOCSY	1.05 mM [U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
15	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
16	2D 1H-1H NOESY	1.05 mM [U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
17	3D Me-H(C)CH-TOCSY	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
18	3D Me-(H)CCH-TOCSY	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
19	2D 1H-13C CT-HSQC	0.5 mM [U-13C; U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298
20	3D 1H-15N NOESY	1.05 mM [U-15N] CCL27, 0.1 mM [U-2H] EDTA	95% H2O/5% D2O	0.4	5.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, molecular dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker Biospin
2	processing	Azara	2.7	Boucher, W. et al.
3	data analysis	CcpNmr Analysis		CCPN
4	chemical shift assignment	CcpNmr Analysis		CCPN
5	peak picking	CcpNmr Analysis		CCPN
6	structure solution	ARIA	1.2	Linge, J.P. et al.
7	structure solution	CNS	1.1	Brunger, A. et al.
8	refinement	CNS	1.1	Brunger, A. et al.
9	data analysis	TALOS		Cornilescu, G. et al.

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.

2KUM | pdb_00002kum

Solution structure of the human chemokine CCL27

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.id_divider{ color: #ccc; padding: 0 10px 0 10px; } .extended_id_info{ color: #ccc; font-size: 18px; position: relative; top: -10px; left: 4px; } 2KUM | pdb_00002kum

Solution structure of the human chemokine CCL27

2KUM | pdb_00002kum