4JD9
Contact pathway inhibitor from a sand fly
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-02-22 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.956, 97.119, 236.069 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.369 - 2.601 |
| R-factor | 0.1988 |
| Rwork | 0.197 |
| R-free | 0.23720 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.101 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
| Rmerge | 0.161 | 0.052 | 0.595 |
| Number of reflections | 53283 | ||
| <I/σ(I)> | 7.4 | ||
| Completeness [%] | 99.4 | 99.1 | 93.6 |
| Redundancy | 8.4 | 8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 1.6 M ammonium sulfate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
