5C84
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-18 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 71.012, 71.012, 105.942 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.200 - 2.360 |
R-factor | 0.20112 |
Rwork | 0.198 |
R-free | 0.25852 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2opy |
RMSD bond length | 0.011 |
RMSD bond angle | 1.523 |
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] | 50.200 | 2.430 |
High resolution limit [Å] | 2.340 | 2.340 |
Rmerge | 0.035 | 0.125 |
Number of reflections | 11645 | |
<I/σ(I)> | 4.8 | 5.5 |
Completeness [%] | 97.0 | 96.2 |
Redundancy | 2.4 |
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 |