3K1W
New Classes of Potent and Bioavailable Human Renin Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-11-17 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.028, 88.697, 118.307 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.800 - 1.500 |
R-factor | 0.20036 |
Rwork | 0.199 |
R-free | 0.23290 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.377 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 31.800 |
High resolution limit [Å] | 1.500 |
Rmerge | 0.063 |
Number of reflections | 98559 |
<I/σ(I)> | 8.3 |
Completeness [%] | 88.8 |
Redundancy | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.75 | 293 | 20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K |