3CM7
Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-10 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 92.390, 92.390, 175.151 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 3.100 |
| R-factor | 0.23644 |
| Rwork | 0.233 |
| R-free | 0.29985 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3clx |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.359 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.199 | 0.710 |
| Number of reflections | 14452 | |
| <I/σ(I)> | 10.4 | 2.7 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.9 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.4 | 293 | 15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K |
