6SHV
T. cruzi FPPS in complex with 5-(4-fluorophenoxy)pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.213, 58.213, 398.308 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.978 - 1.808 |
R-factor | 0.197 |
Rwork | 0.196 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.010 |
RMSD bond angle | 0.870 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER (2.8.2) |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.978 | 1.839 |
High resolution limit [Å] | 1.808 | 1.808 |
Rmerge | 0.099 | 1.223 |
Rmeas | 0.103 | 1.277 |
Rpim | 0.030 | 0.361 |
Number of reflections | 38338 | 1850 |
<I/σ(I)> | 15.1 | 2.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.3 | 12.2 |
CC(1/2) | 0.998 | 0.705 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 80 mM MES: 4.0 mM ZnSO4: 12.36 % PEG MME 550: 11.57% glycerol |