1SG6
Crystal structure of Aspergillus nidulans 3-dehydroquinate synthase (AnDHQS) in complex with Zn2+ and NAD+, at 1.7D
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 90.020, 104.510, 177.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.700 |
R-factor | 0.25 |
Rwork | 0.195 |
R-free | 0.25000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nve |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.123 | 0.735 |
Total number of observations | 4557 | |
Number of reflections | 90933 | |
<I/σ(I)> | 13.67 | 1.55 |
Completeness [%] | 94.6 | |
Redundancy | 7.2 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | PEG 3350, lithium sulphate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K |