5M6F
Small Molecule inhibitors of IAP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-20 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54187 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 71.688, 71.688, 106.015 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.430 - 2.390 |
R-factor | 0.205 |
Rwork | 0.202 |
R-free | 0.26100 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.040 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.385 | 2.470 |
High resolution limit [Å] | 2.339 | 2.370 |
Rmerge | 0.044 | 0.390 |
Number of reflections | 11509 | |
<I/σ(I)> | 17.8 | 2.6 |
Completeness [%] | 95.9 | 87.1 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M HEPES/NaOHpH=8, 3.3M NaCl, |