3H0C

Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor

X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.63

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.694	α = 90
b = 67.072	β = 90
c = 425.135	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray						M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11	0.97928	EMBL/DESY, HAMBURG	X11

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.6	223.61				53440	55240

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.66	20	53234	54931	1697	92.66	0.206	0.204	0.271	RANDOM	38.215

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.04			1.91		-0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.957
r_scangle_it	1.503
r_angle_refined_deg	1.116
r_scbond_it	0.892
r_mcangle_it	0.685
r_mcbond_it	0.357
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.146
r_symmetry_vdw_refined	0.13
r_chiral_restr	0.079

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.957
r_scangle_it	1.503
r_angle_refined_deg	1.116
r_scbond_it	0.892
r_mcangle_it	0.685
r_mcbond_it	0.357
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.146
r_symmetry_vdw_refined	0.13
r_chiral_restr	0.079
r_symmetry_hbond_refined	0.079
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11926
Nucleic Acid Atoms
Solvent Atoms	358
Heterogen Atoms	176

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction

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.