4W7T
Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2004-03-05 |
Detector | CUSTOM-MADE |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 64.095, 89.983, 97.985 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.170 - 1.800 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HSP90 N-TERM DOMAIN 9-236 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.920 |
Phasing software | EPMR |
Refinement software | PHENIX ((PHENIX.REFINE: DEV_572)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.052 | 0.500 |
Number of reflections | 25722 | |
<I/σ(I)> | 18.5 | 1.4 |
Completeness [%] | 96.7 | 74.4 |
Redundancy | 4.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | Protein is used at 12mg/ml crystallant is: 20% (w/v) PEG2K MME, 200 mM magnesium chloride, 100 mM sodium cacodylate Apo crystals are grown with equal volumes of protein to crystallant. Compound is dissolved to 200mM in equal volumes of EtOH:PEG400:DMI, then diluted into crystallant for a working stock of 4mM. 1ul of compound working stock is added to a drop containing Apo Hsp90 crystals. Soak for 3 days. |