3H23
Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-23 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 96.793, 96.793, 263.593 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.600 - 2.200 |
R-factor | 0.22031 |
Rwork | 0.217 |
R-free | 0.27854 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tx0 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.909 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.600 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 41961 | |
<I/σ(I)> | 29.7 | 2 |
Completeness [%] | 96.5 | 89.6 |
Redundancy | 13.5 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 291 | LITHIUM SULFATE, propane, Bis-Tris, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 291K |