3MGN
D-Peptide inhibitor PIE71 in complex with IQN17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.920, 30.791, 132.802 |
| Unit cell angles | 90.00, 91.69, 90.00 |
Refinement procedure
| Resolution | 27.940 - 1.400 |
| R-factor | 0.262 |
| Rwork | 0.261 |
| R-free | 0.28800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.094 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (1.3.3) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 3.020 | 1.400 |
| Rmerge | 0.052 | 0.048 | 0.316 |
| Number of reflections | 82774 | ||
| <I/σ(I)> | 19.6 | ||
| Completeness [%] | 98.2 | 100 | 97.6 |
| Redundancy | 5.7 | 10.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | QIAGEN PACT condition G4 - 20% Peg 3350, 0.1 M Bis Tris Propane, pH 7.5, 0.2 M Potassium Thiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
