5T4S
Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-06 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 139.927, 139.927, 139.927 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.640 |
| R-factor | 0.2076 |
| Rwork | 0.205 |
| R-free | 0.25810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.339 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.730 |
| High resolution limit [Å] | 2.640 | 5.690 | 2.640 |
| Rmerge | 0.073 | 0.052 | 0.565 |
| Total number of observations | 135521 | ||
| Number of reflections | 27163 | ||
| <I/σ(I)> | 13.5 | ||
| Completeness [%] | 99.9 | 99.7 | 100 |
| Redundancy | 5 | 5.2 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 26% PEG600, 0.06M citrate, 0.04M citric acid |
