6R0B
T. cruzi FPPS in complex with 3-((4-(5-chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)methyl)-1H-indol-5-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 | 2018-08-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.094, 58.094, 396.952 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.310 - 1.612 |
R-factor | 0.193 |
Rwork | 0.191 |
R-free | 0.22950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.010 |
RMSD bond angle | 0.900 |
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] | 50.311 | 1.639 |
High resolution limit [Å] | 1.612 | 1.612 |
Rmerge | 0.092 | 3.595 |
Rmeas | 0.095 | 3.703 |
Rpim | 0.023 | 0.881 |
Number of reflections | 52572 | 2540 |
<I/σ(I)> | 16.9 | 0.7 |
Completeness [%] | 98.9 | 100 |
Redundancy | 18 | 17.5 |
CC(1/2) | 1.000 | 0.318 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 80 mM MES: 4 mM ZnSO4: 12.36 % PEG MME 550: 11.57 % glycerol |