3NXT
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[2m,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 | 84.417, 84.417, 77.552 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.600 - 1.700 |
R-factor | 0.18378 |
Rwork | 0.182 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 17u0 |
RMSD bond length | 0.028 |
RMSD bond angle | 2.653 |
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] | 26.600 | 1.800 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.042 | 0.100 |
Number of reflections | 21524 | |
<I/σ(I)> | 34.7 | 16.5 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9.3 | 9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 100 mM K2PO4, 60% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K |