3CM2
Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-14 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.529, 108.349, 225.308 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.500 |
| R-factor | 0.22306 |
| Rwork | 0.221 |
| R-free | 0.26379 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3clx |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.281 |
| 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] | 2.500 | 2.500 |
| Rmerge | 0.135 | 0.584 |
| Number of reflections | 66464 | |
| <I/σ(I)> | 14 | 2.8 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.5 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K |
