5C3H
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-12-08 |
Detector | RIGAKU RAXIS |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 71.562, 71.562, 105.726 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.900 - 2.650 |
R-factor | 0.2073 |
Rwork | 0.205 |
R-free | 0.24880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2opy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | d*TREK (9.9) |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.900 | 2.840 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.368 | 0.368 |
Number of reflections | 8179 | |
<I/σ(I)> | 6.3 | 2.2 |
Completeness [%] | 97.3 | 97.2 |
Redundancy | 2.06 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Hepes-NaOH 7.5, 3.9M NaCl |