3NXX
Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 200 |
Detector technology | CCD |
Collection date | 2008-12-06 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.975 |
Spacegroup name | H 3 |
Unit cell lengths | 84.351, 84.351, 77.656 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.010 - 1.350 |
R-factor | 0.18905 |
Rwork | 0.188 |
R-free | 0.20810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u72 |
RMSD bond length | 0.034 |
RMSD bond angle | 2.922 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.000 | 1.420 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.061 | 0.405 |
Number of reflections | 42985 | |
<I/σ(I)> | 21.4 | 4.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 8.9 | 8.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM K2PO4, 60% saturated ammoinium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K |