5MKR
HSP72-NBD bound to compound TCI 8 - Tyr15 in up-conformation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-27 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.677, 86.400, 100.232 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.980 - 1.870 |
| R-factor | 0.167 |
| Rwork | 0.165 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In-house |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.400 | 1.970 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rpim | 0.018 | 0.163 |
| Number of reflections | 35583 | |
| <I/σ(I)> | 37.1 | 4.8 |
| Completeness [%] | 95.2 | 69.4 |
| Redundancy | 8.9 | 2.9 |
| CC(1/2) | 0.999 | 0.934 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.1 | 291 | 16% w/v PEG-3350, 0.06 M citric acid, 0.04 M BIS-TRIS propane. Inhibitor was pre-incubated with protein prior to co-crystallisation. |
