6H6Q
Fragment Derived XIAP inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-09 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54187 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 99.491, 99.491, 107.043 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.870 - 2.630 |
R-factor | 0.253 |
Rwork | 0.252 |
R-free | 0.27500 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.874 | 2.680 |
High resolution limit [Å] | 2.630 | 2.630 |
Rmeas | 0.098 | 0.894 |
Number of reflections | 16462 | 729 |
<I/σ(I)> | 8.3 | 1.2 |
Completeness [%] | 97.8 | 97.4 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 3M NaCl .1M pH=8 HEPES/NaOH |