3O9L
Design and optimisation of new piperidines as 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 | 2006-08-20 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.031, 90.366, 120.774 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.170 - 2.400 |
R-factor | 0.24763 |
Rwork | 0.245 |
R-free | 0.30713 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.471 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.170 | 2.500 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.146 | 0.310 |
Number of reflections | 21450 | |
<I/σ(I)> | 3.5 | |
Completeness [%] | 73.6 | 55 |
Redundancy | 3.3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.75 | 293 | 20-30% PEG 4000 0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K |