4AD6
Synthesis and SAR of guanine based analogues for HPPK inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-17 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.587, 75.709, 51.362 |
| Unit cell angles | 90.00, 99.71, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.850 |
| R-factor | 0.21132 |
| Rwork | 0.208 |
| R-free | 0.26385 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qbc |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.965 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.100 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.150 | 0.580 |
| Number of reflections | 23175 | |
| <I/σ(I)> | 10.5 | 3 |
| Completeness [%] | 98.3 | 97.6 |
| Redundancy | 6.9 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 240 MM SODIUM MALONATE PH 7, 20% PEG 3350 |
