Structure of IDP95897

Crystal structure of Human Serum Albumin complex with JMS-053

Edit deposit information
CSGID target
IDP95897 
PDB Id
6WUW (NCBI MMDB
Authors
Czub, M.P., Cooper, D.R., Shabalin, I.G., Lazo, J.S., Minor, W., Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Mateusz Czub 
Responsible lab
University of Virginia 
Deposition Date
May 05, 2020 
Release Date
May 20, 2020 

Annotation

Ligands

Ligand code Name Ligand type
MYR myristic acid biological
XXX (2r,3s,4r,5r,6r)-6-((1r,2r,3s,4r,6s)-4,6-diamino-2,3-di hydroxycyclohexyloxy)-5-amino-2-(aminomethyl)-tetrahydr o-2h-pyran-3,4-diol biological
PG4 crystallization
OCA octanoic acid (caprylic acid) biological
EDO crystallization

Structure information

Unit cell parameters

Space Group
P 1  
Unit Cell

a=38.44Å, b=93.44Å, c=94.91Å
α=74.63, β=89.63, γ=80.44 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
46.01-2.20Å (2.26-2.20Å)  
Rall(%)
19.5 
Rwork(%)
19.2 (26.3) 
Rfree(%)
24.7 (30.2) 
Num. observed reflections
53770 (1833) 
Num. Rfree reflections
2634 (90) 
Completeness(%)
84.3 (38.4) 

Model parameters

Num Atoms
9296  
Num Waters
433  
Num Hetatoms
688  
Model mean isotropic B factor
20.410Å2  
RMSD bond length
0.003Å  
RMSD bond angle
1.158°  
Filename uploaded
hkl_refine_82.pdb (uploaded on Jun 23, 2020 3:32 PM)  
Inserted
Jun 23, 2020