4BF2
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 | 2008-05-01 |
| Detector | ADSC CCD |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.250, 78.250, 421.380 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 13.360 - 2.110 |
| R-factor | 0.2076 |
| Rwork | 0.206 |
| R-free | 0.24680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2clq |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| 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 | 2.150 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Rmerge | 0.080 | 0.510 |
| Number of reflections | 42333 | |
| <I/σ(I)> | 18.3 | 2.2 |
| Completeness [%] | 92.7 | 97.8 |
| Redundancy | 4 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 18% PEG 3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS BUFFER PH 6.5, 0.2% ISOPROPANOL |
