4X1Y
Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.610, 127.860, 255.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.590 - 3.190 |
| R-factor | 0.1926 |
| Rwork | 0.188 |
| R-free | 0.27310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hkb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.220 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.260 |
| High resolution limit [Å] | 3.190 | 8.670 | 3.190 |
| Rmerge | 0.104 | 0.068 | 0.832 |
| Total number of observations | 164538 | ||
| Number of reflections | 36225 | ||
| <I/σ(I)> | 4.7 | ||
| Completeness [%] | 97.5 | 95.1 | 90.4 |
| Redundancy | 4.5 | 4.4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 5% PEG 400, 0.1M LiSO4, 5-7% PEG 20K, 50 mM K-PIPES |
