4BIC
Crystal Structures of Ask1-inhibitor Complexes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-01 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.950, 77.950, 418.430 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.840 - 2.620 |
| R-factor | 0.2094 |
| Rwork | 0.207 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2clq |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.670 |
| High resolution limit [Å] | 2.620 | 2.620 |
| Rmerge | 0.060 | 0.390 |
| Number of reflections | 24197 | |
| <I/σ(I)> | 32 | 6.8 |
| Completeness [%] | 99.1 | 100 |
| Redundancy | 9.1 | 10.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 18% PEG3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS PH6.5, 0.2% ISOPROPANOL |
