2A4J

Solution structure of the C-terminal domain (T94-Y172) of the human centrin 2 in complex with a 17 residues peptide (P1-XPC) from xeroderma pigmentosum group C protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.2 MM UNLABELED SC_HSCEN2(T94-Y172);DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308
2	2D TOCSY	1.2 MM UNLABELED SC_HSCEN2(T94-Y172);DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308
3	DQF-COSY	1.2 MM UNLABELED SC_HSCEN2(T94-Y172);DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308
4	3D_15N_separated_TOCSY	1.2 MM UNLABELED SC_HSCEN2(T94-Y172)U-15N;DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308
5	3D_15N-separated_NOESY	1.2 MM UNLABELED SC_HSCEN2(T94-Y172)U-15N;DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308
6	2D_15N_HSQC	1.2 MM UNLABELED SC_HSCEN2(T94-Y172)U-15N;DEUTERATED TRIS/HCL 20 MM BUFFER; 100 MM NACL;5MM CACL2;PH 6.5; 1.4 MM UNLABELED P1-XPC;	90% H2O/10% D2O	100Mm NaCl	6.5	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	500

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on 1298 NOE distance restraints, 121 dihedral angle restraints, and 84 hydrogen bond restraints.	Felix

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	Felix	2000.1	ACCELRYS
2	processing	Discover	2.98	ACCELRYS
3	refinement	Insight II	2000	ACCELRYS

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.