Journal: J.Med.Chem. / Year: 2013 Title: Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid ...Title: Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid (BGC 945), a Novel Thymidylate Synthase Inhibitor That Targets Tumor Cells. Authors: Tochowicz, A. / Dalziel, S. / Eidam, O. / O'Connell, J.D. / Griner, S. / Finer-Moore, J.S. / Stroud, R.M.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.115869 Å / Relative weight: 1
Reflection
Resolution: 1.75→30 Å / Num. all: 202076 / % possible obs: 99.8 % / Redundancy: 2.98 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 8.79
-
Processing
Software
Name
Version
Classification
DENZO
datareduction
PHASER
phasing
PHENIX
(phenix.refine: 1.7.2_869)
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.752→29.812 Å / SU ML: 0.22 / σ(F): 1.99 / Phase error: 25.5 / Stereochemistry target values: ML Details: RESIDUES WITH ZERO OCCUPANCY COULD NOT BE FIT TO THE DENSITY AND WERE ONLY INCLUDED AS PLACE HOLDERS
Rfactor
Num. reflection
% reflection
Rfree
0.2326
4014
2 %
Rwork
0.1836
-
-
obs
0.1846
200689
97.77 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL