3KM4
Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-ID-B |
| Synchrotron site | APS |
| Beamline | 14-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.834, 96.940, 148.568 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.20334 |
| Rwork | 0.200 |
| R-free | 0.26135 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d91 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.119 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.110 | 1.950 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Number of reflections | 62269 | |
| <I/σ(I)> | 19.86 | 3.69 |
| Completeness [%] | 94.0 | 95.3 |
| Redundancy | 4.7 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 278 | 0.1M Tris-HCl pH=7.0-8.0, 0.2M (NH4)2SO4, 18-26%(w/v) PEG3350, 5mg/ml Renin, 1mM Inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
