6GQS
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.791, 42.173, 54.572 |
| Unit cell angles | 90.00, 116.61, 90.00 |
Refinement procedure
| Resolution | 48.790 - 1.430 |
| R-factor | 0.16358 |
| Rwork | 0.162 |
| R-free | 0.18613 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xk2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.849 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.790 | 1.510 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.064 | 0.360 |
| Rmeas | 0.075 | 0.419 |
| Rpim | 0.038 | 0.212 |
| Number of reflections | 40642 | 5906 |
| <I/σ(I)> | 11.4 | 3.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.8 | 3.7 |
| CC(1/2) | 0.995 | 0.855 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5 Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM AMPCP, 500 mM NaCl, 20 mM TRIS, pH 7.5 |
