1P4R
Crystal Structure of Human ATIC in complex with folate-based inhibitor BW1540U88UD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 83 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.595, 93.035, 164.192 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.550 |
| Rwork | 0.189 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g8m |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data scaling software | SCALEPACK |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.640 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.110 * | 0.489 * |
| Number of reflections | 42466 | 4156 * |
| <I/σ(I)> | 13.2 | 2.9 |
| Completeness [%] | 100.0 * | 100 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 4 * | PEG3000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10 (mg/ml) | |
| 2 | 1 | reservoir | PEG3000 | 17 (%) | |
| 3 | 1 | reservoir | Tris | 0.1 (M) | pH7.5 |
| 4 | 1 | reservoir | glycerol | 10 (%) | |
| 5 | 1 | reservoir | dithiothreitol | 6 (mM) | |
| 6 | 1 | reservoir | 0.1 (M) |
