6I1N
Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9299 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 197.752, 134.877, 48.647 |
Unit cell angles | 90.00, 95.01, 90.00 |
Refinement procedure
Resolution | 48.460 - 1.850 |
R-factor | 0.192435484172 |
Rwork | 0.191 |
R-free | 0.22590 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.034 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.461 | 48.461 | 1.850 |
High resolution limit [Å] | 1.800 | 8.040 | 1.800 |
Rmerge | 0.060 | 0.014 | 1.515 |
Rmeas | 0.069 | 0.017 | 1.766 |
Number of reflections | 116743 | 1329 | 8388 |
<I/σ(I)> | 12.21 | 57.7 | 0.77 |
Completeness [%] | 99.5 | 98.2 | 97.5 |
Redundancy | 3.807 | 3.728 | 3.738 |
CC(1/2) | 0.999 | 1.000 | 0.443 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.6 | 293 | 25% PEG 3350, 0.1M ammonium sulfate, 0.1M 2-(N-morpholino) ethanesulfonic acid, pH 5.6 |