4ZAE
Development of a novel class of potent and selective FIXa inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2012-04-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | H 3 |
| Unit cell lengths | 99.452, 99.452, 94.737 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 63.700 - 1.860 |
| R-factor | 0.149 |
| Rwork | 0.148 |
| R-free | 0.17410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rfn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS ((VERSION December 29) |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.728 | 1.863 |
| High resolution limit [Å] | 1.857 | 1.857 |
| Rmerge | 0.078 | 0.575 |
| Number of reflections | 29508 | |
| <I/σ(I)> | 14.8 | 0.575 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.2 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 295 | 50 mM CHES, pH 9.0, 1.3 M tri-sodium citrate and 3 mM compound (cross seeded with crystals grown from 50 mM Tris, pH 7.2, 1.45 M ammonium sulfate, 2.0 M sodium chloride and 3 mM compound) |
