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 |