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 |