5U0Y
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-17 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.936, 85.236, 84.775 |
| Unit cell angles | 90.00, 111.48, 90.00 |
Refinement procedure
| Resolution | 31.410 - 1.880 |
| R-factor | 0.208 |
| Rwork | 0.206 |
| R-free | 0.23770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aj2 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.501 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.879 |
| Rmerge | 0.053 |
| Number of reflections | 51039 |
| <I/σ(I)> | 27.8 |
| Completeness [%] | 99.7 |
| Redundancy | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 281 | 0.2 M MgCl2 25% PEG3350 0.1 M sodium HEPES, pH 7.5 apo-protein at 10 mg.mL-1 1:1 (150:150 nL) reservoir:protein Ligand soaked overnight |
