3H24
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 | 2004-12-08 |
Detector | MARRESEARCH |
Wavelength(s) | 0.97922 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.461, 97.461, 263.958 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.500 |
R-factor | 0.22664 |
Rwork | 0.224 |
R-free | 0.26889 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tx0 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.116 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.910 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 30034 | |
<I/σ(I)> | 23 | 6.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10.9 | 11.1 |
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 |