2LGO

Solution NMR structure of a FKBP-type peptidyl-prolyl cis-trans isomerase from Giardia lamblia, Seattle Structural Genomics Center for Infectious Disease target GilaA.00840.a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
2	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
3	2D 1H-13C HSQC aliphatic	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
4	2D 1H-13C HSQC aromatic	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
5	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
6	3D HNCO	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
7	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
8	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
9	3D 1H-13C NOESY aliphatic	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
10	3D 1H-13C NOESY aromatic	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
11	deuterium exchange	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	100% D2O	0.12	7	ambient	293
12	3D C(CO)NH	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
13	2D HBCBCGCDCDHD	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293
14	2D HBCBCGCDCEHE	1 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	0.12	7	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 0% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS and the VDW limit to the lower restraint. PARAM19 was used for the water refinement calculations.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	processing	Felix	2007	Accelrys Software Inc.
3	data analysis	Sparky	3.115	Goddard
4	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
5	data analysis	PSVS		Bhattacharya and Montelione
6	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.