6H1S
Structure of the BM3 heme domain in complex with fluconazole
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 | 2017-07-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.937, 119.291, 146.494 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 73.350 - 1.950 |
| R-factor | 0.17671 |
| Rwork | 0.175 |
| R-free | 0.21364 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kf2 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.958 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 119.290 | 1.990 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmeas | 0.113 | 0.815 |
| Number of reflections | 74443 | |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.6 | 6.1 |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate pH 7.0 |
