3OOT
Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2006-02-23 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 3 |
Unit cell lengths | 143.554, 143.554, 143.554 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.180 - 2.550 |
R-factor | 0.1841 |
Rwork | 0.182 |
R-free | 0.22030 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.230 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
High resolution limit [Å] | 2.550 | 5.490 | 2.550 |
Rmerge | 0.102 | 0.059 | 0.643 |
Number of reflections | 31582 | ||
<I/σ(I)> | 9.4 | ||
Completeness [%] | 97.7 | 91.7 | 98.3 |
Redundancy | 2.2 | 2.2 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 298 | 0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K |