5C0K
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-11 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | .9 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 71.430, 71.430, 104.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.290 - 2.200 |
R-factor | 0.2028 |
Rwork | 0.202 |
R-free | 0.22390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2opy |
RMSD bond length | 0.012 |
RMSD bond angle | 1.040 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.290 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.066 | 0.392 |
Number of reflections | 14177 | |
<I/σ(I)> | 8.6 | 2 |
Completeness [%] | 98.5 | 99.2 |
Redundancy | 3.58 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 3.9M NaCl, 0.1M HEPES/NaOH pH=7.5 |