6UW2
Clotrimazole 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 | 2019-08-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1159 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 117.980, 177.220, 181.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 127.130 - 2.920 |
R-factor | 0.2129 |
Rwork | 0.209 |
R-free | 0.29050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q2c |
RMSD bond length | 0.011 |
RMSD bond angle | 1.577 |
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] | 127.130 | 127.130 | 3.000 |
High resolution limit [Å] | 2.920 | 13.060 | 2.920 |
Rmerge | 0.401 | 0.065 | 4.694 |
Rmeas | 0.417 | 0.068 | 4.876 |
Total number of observations | 1126634 | ||
Number of reflections | 83269 | 1069 | 6049 |
<I/σ(I)> | 7.12 | 31.36 | 0.64 |
Completeness [%] | 100.0 | 99.6 | 99.9 |
Redundancy | 13.53 | 12.117 | 13.607 |
CC(1/2) | 0.994 | 0.999 | 0.264 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 296 | 0.1 M sodium-cocydylate; 0.12 M Guanidine hydrochloride; 2% Jefframine M-600, pH 7.0 |