1THZ
Crystal Structure of Avian AICAR Transformylase in Complex with a Novel Inhibitor Identified by Virtual Ligand Screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-03-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.800, 105.300, 102.400 |
| Unit cell angles | 90.00, 108.10, 90.00 |
Refinement procedure
| Resolution | 31.010 - 1.800 |
| R-factor | 0.214 |
| Rwork | 0.214 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g8m |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.000 | 1.910 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 113750 | |
| <I/σ(I)> | 11.9 | 4.6 |
| Completeness [%] | 94.1 | 92.1 |
| Redundancy | 3.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 295 | PEG8000, 0.2 M Imidazole pH 7.2, 5mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K |
