6C5C
Crystal structure of the 3-dehydroquinate synthase (DHQS) domain of Aro1 from Candida albicans SC5314 in complex with NADH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-12-05 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.678, 92.060, 88.915 |
Unit cell angles | 90.00, 97.57, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.850 |
R-factor | 0.17695 |
Rwork | 0.176 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sg6 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.655 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.045 | 0.956 |
Number of reflections | 69649 | 3533 |
<I/σ(I)> | 37.8 | 1.44 |
Completeness [%] | 99.9 | 100 |
Redundancy | 4.8 | 3.5 |
CC(1/2) | 0.717 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.2 M sodium thiocyanate, 20% PEG3350, 2 mM NADH, 0.5 mM zinc chloride, cryoprotectant: 8% glycerol, 8% ethylene glycol, 8% sucrose |