3HEK
HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 98 |
Detector technology | IMAGE PLATE |
Collection date | 2006-08-08 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.083, 80.160, 117.434 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.980 - 1.950 |
R-factor | 0.208 |
Rwork | 0.206 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Apo-structure of HSP90 N-terminal domain |
RMSD bond length | 0.005 |
RMSD bond angle | 0.900 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.027 | 0.177 |
Number of reflections | 32334 | |
<I/σ(I)> | 33.7 | 7.8 |
Completeness [%] | 99.1 | 98.9 |
Redundancy | 4 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 286 | 15 % ethylene glycol, 0.1 M phosphate-citrate, pH 4.4, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K |