1XNT

NMR SOLUTION STRUCTURE OF THE SINGLE-STRAND BREAK REPAIR PROTEIN XRCC1-N-TERMINAL DOMAIN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	H2O AND D2O		0.4	6.8	1 atm	298
2	CBCA(CO)NH	H2O AND D2O		0.4	6.8	1 atm	298
3	HNCA	H2O AND D2O		0.4	6.8	1 atm	298
4	HN(CO)CA	H2O AND D2O		0.4	6.8	1 atm	298
5	15N-EDITED TOCSY	H2O AND D2O		0.4	6.8	1 atm	298
6	HCC(CO)NH	H2O AND D2O		0.4	6.8	1 atm	298
7	CC(CO)NH	H2O AND D2O		0.4	6.8	1 atm	298
8	HCCH TOCSY	H2O AND D2O		0.4	6.8	1 atm	298
9	HNCO	H2O AND D2O		0.4	6.8	1 atm	298
10	HNHA	H2O AND D2O		0.4	6.8	1 atm	298
11	HNHB	H2O AND D2O		0.4	6.8	1 atm	298
12	2D (HB)CB(CGCD)HD	H2O AND D2O		0.4	6.8	1 atm	298
13	1H-15N-HSQC	H2O AND D2O		0.4	6.8	1 atm	298
14	1H-13C-HSQC	H2O AND D2O		0.4	6.8	1 atm	298
15	1H-TOCSY	H2O AND D2O		0.4	6.8	1 atm	298
16	AROMATIC 1H-13C-HSQC	H2O AND D2O		0.4	6.8	1 atm	298
17	HMQC-J	H2O AND D2O		0.4	6.8	1 atm	298
18	3D 15N-NOESY	H2O AND D2O		0.4	6.8	1 atm	298
19	3D 13C-NOESY	H2O AND D2O		0.4	6.8	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. RMSD (ANGSTROMS) WITH RESPECT TO MEAN: BETA-STRANDS: HEAVY BACKBONE ATOMS 0.26 +/- 0.05; ALL HEAVY ATOMS 0.69 +/- 0.13. RESIDUES 3-76, 83-151 (EXCLUDING THE FLEXIBLE 77-82) : HEAVY BACKBONE ATOMS 0.42 +/- 0.09; ALL HEAVY ATOMS 0.87 +/- 0.12.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	30 OUT OF 60 STRUCTURES IN DYANA, CRITERION: TARGET FUNCTION. X-PLOR REFINEMENT: 23 OUT OF 30 STRUCTURES, CRITERIA: NO NOE RESTRAINT VIOLATIONS > 0.5 A AND NO DIHEDRAL ANGLE RESTRAINT VIOLATIONS > 5 DEG.
Conformers Calculated Total Number	60
Conformers Submitted Total Number	23

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE- AND DOUBLE-RESONANCE NMR SPECTROSCOPY ON 13C-, 15N-LABELED XRCC1-N-TERMINAL DOMAIN

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER
2	structure solution	DYANA	1.5

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.