4E06
Anophelin from the malaria vector inhibits thrombin through a novel reverse-binding mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 209.659, 209.659, 127.412 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.833 - 3.196 |
| R-factor | 0.1782 |
| Rwork | 0.177 |
| R-free | 0.20790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u69 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.297 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.833 | 46.833 | 3.370 |
| High resolution limit [Å] | 3.196 | 10.110 | 3.196 |
| Rmerge | 0.035 | 0.807 | |
| Total number of observations | 2813 | 12699 | |
| Number of reflections | 17855 | ||
| <I/σ(I)> | 9.9 | 18.6 | 1 |
| Completeness [%] | 99.8 | 99.1 | 98.8 |
| Redundancy | 5.1 | 4.7 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 100 mM sodium acetate, pH 4.5, 3 M sodium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
