4GJB
Crystal structure of renin in complex with NVP-BBV031 (compound 6)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2004-08-05 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.00027 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.263, 112.072, 126.829 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.420 - 2.750 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v0z |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.240 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.900 | 2.850 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.075 | 0.407 |
| Number of reflections | 25378 | |
| <I/σ(I)> | 14.2 | 1.9 |
| Completeness [%] | 98.6 | 96.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
