6WKZ
Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2013-02-21 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0332 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 106.232, 106.232, 157.471 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.360 - 2.230 |
R-factor | 0.17978 |
Rwork | 0.179 |
R-free | 0.20025 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6p4v |
RMSD bond length | 0.010 |
RMSD bond angle | 1.303 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.270 |
High resolution limit [Å] | 2.230 | 2.230 |
Number of reflections | 50674 | 2807 |
<I/σ(I)> | 17.2 | 1.8 |
Completeness [%] | 100.0 | |
Redundancy | 4.8 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100mM Hepes (pH 7.0) and 2M sodium/potassium phosphate (pH 5.0) |