3CLX
Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, 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 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.875, 115.280, 163.233 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.700 |
| R-factor | 0.22532 |
| Rwork | 0.221 |
| R-free | 0.30577 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g73 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.622 |
| 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] | 2.700 | 2.700 |
| Rmerge | 0.131 | 0.573 |
| Number of reflections | 16397 | |
| <I/σ(I)> | 10 | 2 |
| Completeness [%] | 95.2 | 95.2 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.3 | 293 | 15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30 |
