6W0W
Structure of KHK in complex with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.190, 85.250, 139.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.420 - 2.800 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wbm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.200 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.450 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 24722 | 3164 |
| <I/σ(I)> | 24.9 | |
| Completeness [%] | 98.2 | |
| Redundancy | 6.2 | |
| CC(1/2) | 0.999 | 0.888 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 17-20% PEG 8000, 100 mM sodium citrate, pH 4.4-4.7, and 0.2 M ammonium sulfate |
