6H1O
Structure of the BM3 heme domain in complex with voriconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.853, 150.009, 61.069 |
| Unit cell angles | 90.00, 96.85, 90.00 |
Refinement procedure
| Resolution | 60.633 - 1.734 |
| R-factor | 0.163 |
| Rwork | 0.161 |
| R-free | 0.19970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kf2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.068 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.633 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmeas | 0.088 | 0.383 |
| Number of reflections | 99892 | |
| <I/σ(I)> | 8.2 | 2.2 |
| Completeness [%] | 90.6 | 93.8 |
| Redundancy | 3 | 2.8 |
| CC(1/2) | 1.000 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate |
