5M6H
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 | 2011-06-08 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54187 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 70.986, 70.986, 105.656 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.490 - 2.500 |
R-factor | 0.188 |
Rwork | 0.184 |
R-free | 0.26400 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.990 | 2.610 |
High resolution limit [Å] | 2.478 | 2.480 |
Rmerge | 0.071 | 0.478 |
Number of reflections | 9900 | |
<I/σ(I)> | 11.1 | 2 |
Completeness [%] | 97.8 | 96.7 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M HEPES/NaOH pH8, 3.3M NaCl |