7MDS
Crystal structure of AtDHDPS1 in complex with MBDTA-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.470, 94.470, 181.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.295 |
Rwork | 0.183 |
R-free | 0.22560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6vvi |
RMSD bond length | 0.007 |
RMSD bond angle | 1.415 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | Auto-Rickshaw |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.430 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.099 | 0.391 |
Rmeas | 0.100 | 0.407 |
Number of reflections | 37390 | 5768 |
<I/σ(I)> | 27.85 | 7.92 |
Completeness [%] | 99.4 | 0.966 |
Redundancy | 13.1 | 12.8 |
CC(1/2) | 0.999 | 0.978 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M HEPES pH 7.5, 0.1 M NaCl, 1.4 M (NH4)2SO4 |