3H2A
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 | 2008-12-15 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.513, 97.513, 261.643 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.930 - 2.400 |
R-factor | 0.22801 |
Rwork | 0.225 |
R-free | 0.28037 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tx0 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.302 |
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] | 47.930 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 27556 | |
<I/σ(I)> | 33.9 | 11.5 |
Completeness [%] | 90.2 | 54.1 |
Redundancy | 11.1 | 8.7 |
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 |