6LLA
Crystal structure of Providencia alcalifaciens 3-dehydroquinate synthase (DHQS) in complex with Mg2+ and NAD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.390, 59.920, 143.800 |
| Unit cell angles | 90.00, 93.95, 90.00 |
Refinement procedure
| Resolution | 143.460 - 1.880 |
| R-factor | 0.1765 |
| Rwork | 0.173 |
| R-free | 0.23810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3okf |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.913 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 143.460 | 1.910 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.050 | 0.450 |
| Rmeas | 0.070 | 0.550 |
| Rpim | 0.050 | 0.380 |
| Number of reflections | 123349 | 6118 |
| <I/σ(I)> | 11.4 | 2.2 |
| Completeness [%] | 98.9 | |
| Redundancy | 3 | |
| CC(1/2) | 0.997 | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 10 mM Bis Tris Propane (pH 7.0) buffer, 200 mM MgCl2 and 28% polyethylene glycol 4000 |
