6SII
T. brucei FPPS in complex with 1-((1H-indol-3-yl)methyl)-N-(3-chlorobenzyl)piperidin-4-amine
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 PILATUS3 6M |
Wavelength(s) | 1.000020 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 61.631, 61.631, 342.247 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 57.040 - 2.330 |
R-factor | 0.252 |
Rwork | 0.250 |
R-free | 0.27600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 4ryp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.020 |
Data reduction software | XDS (20180126) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.2) |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.041 | 2.366 |
High resolution limit [Å] | 2.326 | 2.326 |
Rmerge | 0.113 | 12.631 |
Rmeas | 0.116 | 8.823 |
Rpim | 0.027 | 1.983 |
Total number of observations | 326497 | 48808 |
Number of reflections | 17624 | 2512 |
<I/σ(I)> | 15.1 | 0.4 |
Completeness [%] | 99.4 | 100 |
Redundancy | 18.5 | 19.6 |
CC(1/2) | 0.999 | 0.590 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12 M CsCl 12 % w/v PEG 3350, 12 % v/v DMSO |