5C7C
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-24 |
Detector | RIGAKU SATURN 70 |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 70.696, 70.696, 106.325 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.870 - 2.320 |
R-factor | 0.22669 |
Rwork | 0.223 |
R-free | 0.28578 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.486 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.870 | 2.440 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.041 | 0.186 |
Number of reflections | 12259 | |
<I/σ(I)> | 2.7 | 3.2 |
Completeness [%] | 95.8 | 97 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M Hepes-NaOH 7.5, 3.9M NaCl |