6WL6
Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(2R)-1-AMINO-4-METHYLPENTAN-2-YL]-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 | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2013-03-07 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.078 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 105.988, 105.988, 157.068 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.970 - 2.120 |
| R-factor | 0.17953 |
| Rwork | 0.179 |
| R-free | 0.19440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6p4v |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.212 |
| 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 | 2.160 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Number of reflections | 58565 | 3184 |
| <I/σ(I)> | 15.55 | |
| Completeness [%] | 95.4 | |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100mM Hepes, 2.0M Na/K Phosphate |
