3OWN
Potent macrocyclic renin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-30 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 21 3 |
Unit cell lengths | 141.827, 141.827, 141.827 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.890 - 2.000 |
R-factor | 0.2187 |
Rwork | 0.217 |
R-free | 0.25430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.833 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.913 | 70.913 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.137 | 0.082 | 0.531 |
Total number of observations | 10864 | 51018 | |
Number of reflections | 64051 | ||
<I/σ(I)> | 8 | 6.7 | 1.4 |
Completeness [%] | 99.7 | 93.6 | 100 |
Redundancy | 5.5 | 5.4 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 299 | vapor diffusion, temperature 299K |