Experiment: 2M8N

SOLUTION NMR - SOLUTION SCATTERING

Solution Scattering Data Acquistion	1
Scattering Type	x-ray
Radiation/Neutron Source	APS
Synchrotron	synchrotron
Beamline Type	12-ID-B
Detector Type	PILATUS 2M
Detector Manufacturer Details
Temperature (K)	298
pH	6.5
Numer of Time Frames Used
Protein Concentration Range (mg/mL)	3.25 - 6.5
Sample Buffer
Data Reduction Software
Guiner Mean Radius Of Gyration (nm)
Sigma Mean Radius Of Gyration
R(XS-1) Mean Cross Sectional Radii (nm)
R(XS-1) Sigma Mean Cross Sectional Radii
R(XS-2) Mean Cross Sectional Radii (nm)
R(XS-2) Sigma Mean Cross Sectional Radii
P(R) Protein Length (nm)

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
2	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
3	2D 1H-13C HSQC aliphatic	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
4	2D 1H-13C HSQC aromatic	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
5	3D HNCO	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
6	3D HNCACB	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
7	3D HNCA	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
8	3D HN(CO)CA	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
9	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
10	2D TROSY-Artsy	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
11	2D 1H-15N R1	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
12	2D 1H-15N R1	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
13	2D 1H-15N R1r	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
14	2D 1H-15N R1r	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
15	2D 1H-15N HetNOE	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308
16	2D 1H-15N HetNOE	0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate	95% H2O/5% D2O		6.5	ambient	308

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

NMR Refinement
Method	Details	Software
simulated annealing	This is an ensemble refinement. The MODEL entries appear in groups of 5, representing 20 ensembles. Ensemble 1: MODEL 1, weight: 0.255 MODEL 2, weight: 0.230 MODEL 3, weight: 0.204 MODEL 4, weight: 0.176 MODEL 5, weight: 0.135 Ensemble 2: MODEL 6, weight: 0.120 MODEL 7, weight: 0.142 MODEL 8, weight: 0.173 MODEL 9, weight: 0.221 MODEL 10, weight: 0.344 Ensemble 3: MODEL 11, weight: 0.194 MODEL 12, weight: 0.197 MODEL 13, weight: 0.199 MODEL 14, weight: 0.202 MODEL 15, weight: 0.208 Ensemble 4: MODEL 16, weight: 0.104 MODEL 17, weight: 0.128 MODEL 18, weight: 0.164 MODEL 19, weight: 0.221 MODEL 20, weight: 0.383 Ensemble 5: MODEL 21, weight: 0.126 MODEL 22, weight: 0.147 MODEL 23, weight: 0.176 MODEL 24, weight: 0.220 MODEL 25, weight: 0.331 Ensemble 6: MODEL 26, weight: 0.133 MODEL 27, weight: 0.153 MODEL 28, weight: 0.179 MODEL 29, weight: 0.219 MODEL 30, weight: 0.316 Ensemble 7: MODEL 31, weight: 0.167 MODEL 32, weight: 0.178 MODEL 33, weight: 0.192 MODEL 34, weight: 0.212 MODEL 35, weight: 0.252 Ensemble 8: MODEL 36, weight: 0.073 MODEL 37, weight: 0.100 MODEL 38, weight: 0.141 MODEL 39, weight: 0.216 MODEL 40, weight: 0.470 Ensemble 9: MODEL 41, weight: 0.056 MODEL 42, weight: 0.082 MODEL 43, weight: 0.125 MODEL 44, weight: 0.209 MODEL 45, weight: 0.528 Ensemble 10: MODEL 46, weight: 0.067 MODEL 47, weight: 0.093 MODEL 48, weight: 0.135 MODEL 49, weight: 0.214 MODEL 50, weight: 0.491 Ensemble 11: MODEL 51, weight: 0.222 MODEL 52, weight: 0.213 MODEL 53, weight: 0.203 MODEL 54, weight: 0.191 MODEL 55, weight: 0.171 Ensemble 12: MODEL 56, weight: 0.153 MODEL 57, weight: 0.168 MODEL 58, weight: 0.188 MODEL 59, weight: 0.215 MODEL 60, weight: 0.275 Ensemble 13: MODEL 61, weight: 0.236 MODEL 62, weight: 0.221 MODEL 63, weight: 0.204 MODEL 64, weight: 0.185 MODEL 65, weight: 0.155 Ensemble 14: MODEL 66, weight: 0.249 MODEL 67, weight: 0.227 MODEL 68, weight: 0.204 MODEL 69, weight: 0.178 MODEL 70, weight: 0.141 Ensemble 15: MODEL 71, weight: 0.517 MODEL 72, weight: 0.279 MODEL 73, weight: 0.136 MODEL 74, weight: 0.056 MODEL 75, weight: 0.013 Ensemble 16: MODEL 76, weight: 0.224 MODEL 77, weight: 0.214 MODEL 78, weight: 0.203 MODEL 79, weight: 0.190 MODEL 80, weight: 0.169 Ensemble 17: MODEL 81, weight: 0.323 MODEL 82, weight: 0.257 MODEL 83, weight: 0.198 MODEL 84, weight: 0.142 MODEL 85, weight: 0.080 Ensemble 18: MODEL 86, weight: 0.134 MODEL 87, weight: 0.154 MODEL 88, weight: 0.180 MODEL 89, weight: 0.219 MODEL 90, weight: 0.313 Ensemble 19: MODEL 91, weight: 0.184 MODEL 92, weight: 0.190 MODEL 93, weight: 0.197 MODEL 94, weight: 0.206 MODEL 95, weight: 0.224 Ensemble 20: MODEL 96, weight: 0.175 MODEL 97, weight: 0.184 MODEL 98, weight: 0.195 MODEL 99, weight: 0.209 MODEL 100, weight: 0.238	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	480
Conformers Submitted Total Number	100
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.32	Schwieters, Kuszewski, Tjandra and Clore
2	collection	TopSpin	1.3	Bruker Biospin
3	data analysis	CCPN-Analysis	2.2.2	(CCPN-Analysis)-Vranken, Boucher, Stevens..Laue.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.