4S1G
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2009-10-03 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9769 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 141.630, 141.630, 141.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.170 - 2.100 |
| R-factor | 0.2115 |
| Rwork | 0.211 |
| R-free | 0.22550 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.081 | 0.040 | |
| Number of reflections | 55323 | ||
| <I/σ(I)> | 9.8 | 28.4 | 1.9 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 6.2 | 6 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 295 | 17%PEG3350, 200mM NaCl , VAPOR DIFFUSION, HANGING DROP, temperature 295K |
