5XN3
Crystal structure of SPSB2 in complex with a rational designed RGD containing cyclic peptide inhibitor of SPSB2-iNOS interaction
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9778 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 32.490, 64.600, 47.590 |
| Unit cell angles | 90.00, 102.95, 90.00 |
Refinement procedure
| Resolution | 46.380 - 1.340 |
| R-factor | 0.18095 |
| Rwork | 0.180 |
| R-free | 0.20009 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3emw |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.253 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.600 | 1.360 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.062 | 0.690 |
| Number of reflections | 38904 | 1985 |
| <I/σ(I)> | 13.3 | 2.2 |
| Completeness [%] | 91.2 | 90.2 |
| Redundancy | 4.5 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 288 | 0.2M ammonium tartrate dibasic, pH 7.0, 20% (w/v) polyethylene glycol 3350 |
