6R06
T. CRUZI FPPS IN COMPLEX WITH (3S,4S)-4-(3,4-dimethylphenoxy)-1-(prop-2-yn-1-yl)piperidin-3-ol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.065, 58.065, 397.506 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.286 - 1.559 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.22360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.010 |
RMSD bond angle | 0.880 |
Data reduction software | XDS (20180126) |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER (2.8.2) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.286 | 1.586 |
High resolution limit [Å] | 1.559 | 1.559 |
Rmerge | 0.097 | 3.043 |
Rmeas | 0.100 | 3.130 |
Rpim | 0.024 | 0.731 |
Number of reflections | 58053 | 2851 |
<I/σ(I)> | 15.5 | 0.8 |
Completeness [%] | 99.0 | 100 |
Redundancy | 17.8 | 18.1 |
CC(1/2) | 1.000 | 0.342 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293.15 | 80 mM MES: 8.5 mM ZnSO4: 19.42 % PEG MME 550: 15% glycerol |