4KJV
Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-01-12 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 74.196, 74.196, 108.564 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.130 - 1.700 |
| R-factor | 0.19636 |
| Rwork | 0.194 |
| R-free | 0.23789 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3j3y |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.748 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.700 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.038 | 0.371 |
| Number of reflections | 16849 | |
| <I/σ(I)> | 17 | 2.8 |
| Completeness [%] | 98.8 | |
| Redundancy | 4.6 | 3.16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | 1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
