6SI5
T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one
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 | 2018-04-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.061, 58.061, 396.793 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.132 - 2.097 |
R-factor | 0.203 |
Rwork | 0.200 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.010 |
RMSD bond angle | 0.920 |
Data reduction software | XDS (20180126) |
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] | 66.132 | 2.133 |
High resolution limit [Å] | 2.097 | 2.097 |
Rmerge | 0.172 | 2.109 |
Rmeas | 0.174 | 2.138 |
Rpim | 0.030 | 0.344 |
Number of reflections | 24665 | 1185 |
<I/σ(I)> | 16.6 | 2.3 |
Completeness [%] | 99.7 | 99.2 |
Redundancy | 35.9 | 37.5 |
CC(1/2) | 0.986 | 0.774 |
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 |