6GR1
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCPP
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 | 53.370, 41.813, 53.949 |
| Unit cell angles | 90.00, 116.35, 90.00 |
Refinement procedure
| Resolution | 48.340 - 2.050 |
| R-factor | 0.17644 |
| Rwork | 0.173 |
| R-free | 0.23822 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xk2 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.067 |
| 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] | 48.340 | 2.160 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.096 | 0.400 |
| Rmeas | 0.115 | 0.478 |
| Rpim | 0.062 | 0.255 |
| Number of reflections | 13159 | 1929 |
| <I/σ(I)> | 8.5 | 3 |
| Completeness [%] | 97.1 | 98.6 |
| Redundancy | 3.1 | 3.1 |
| CC(1/2) | 0.991 | 0.810 |
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 AMPCPP, 500 mM NaCl, 20 mM TRIS, pH 7.5 |
