4GJA
Crystal structure of renin in complex with NVP-AYL747 (compound 5)
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 | 2004-04-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.979347 |
Spacegroup name | P 21 3 |
Unit cell lengths | 141.556, 141.556, 141.556 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.050 - 2.600 |
R-factor | 0.1899 |
Rwork | 0.185 |
R-free | 0.23040 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2v0z |
RMSD bond length | 0.010 |
RMSD bond angle | 1.200 |
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] | 50.050 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.065 | 0.407 |
Number of reflections | 29317 | |
<I/σ(I)> | 21 | 2.5 |
Completeness [%] | 99.9 | 99.9 |
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 |