6UX0
Isavuconazole bound complex of Acanthamoeba castellanii CYP51
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 110 |
Detector technology | PIXEL |
Collection date | 2019-10-22 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1159 |
Spacegroup name | P 1 |
Unit cell lengths | 99.450, 99.060, 108.710 |
Unit cell angles | 92.61, 96.20, 120.09 |
Refinement procedure
Resolution | 107.350 - 2.930 |
R-factor | 0.2176 |
Rwork | 0.213 |
R-free | 0.30810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q2c |
RMSD bond length | 0.012 |
RMSD bond angle | 1.643 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 107.350 | 107.350 | 3.010 |
High resolution limit [Å] | 2.930 | 13.100 | 2.930 |
Rmerge | 0.193 | 0.031 | 3.427 |
Rmeas | 0.229 | 0.036 | 4.061 |
Total number of observations | 253407 | ||
Number of reflections | 74605 | 835 | 5556 |
<I/σ(I)> | 5.33 | 31.17 | 0.3 |
Completeness [%] | 97.9 | 97.5 | 97.9 |
Redundancy | 3.397 | 3.624 | 3.449 |
CC(1/2) | 0.993 | 0.998 | 0.130 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 296 | 0.1 M tri-sodium citrate, pH 5.6; 12% w/v PEG 3350 |