6H6R
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 | 2012-11-15 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54187 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 71.352, 71.352, 105.569 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.560 - 2.030 |
R-factor | 0.214 |
Rwork | 0.212 |
R-free | 0.24300 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.060 |
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] | 71.654 | 2.030 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmeas | 0.067 | 0.791 |
Number of reflections | 18258 | 211 |
<I/σ(I)> | 14.2 | 1.4 |
Completeness [%] | 98.7 | 91.6 |
Redundancy | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 3.1M NaCl .1M pH=8 HEPES/NaOH |