4BIE
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 | 2008-07-15 |
| Detector | ADSC CCD |
| 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 | 67.880 - 2.360 |
| R-factor | 0.2124 |
| Rwork | 0.210 |
| R-free | 0.25270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2clq |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.230 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.040 | 2.490 |
| High resolution limit [Å] | 2.360 | 2.360 |
| Rmerge | 0.070 | 0.450 |
| Number of reflections | 30722 | |
| <I/σ(I)> | 11.6 | 2.7 |
| Completeness [%] | 94.7 | 94.6 |
| Redundancy | 4.7 | 4.2 |
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 |
