6LK2
Crystal structure of Providencia alcalifaciens 3-dehydroquinate synthase (DHQS) in complex with Mg2+, NAD and chlorogenic acid
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 | 2018-03-08 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.639, 60.825, 143.069 |
| Unit cell angles | 90.00, 93.75, 90.00 |
Refinement procedure
| Resolution | 47.588 - 2.503 |
| R-factor | 0.2079 |
| Rwork | 0.205 |
| R-free | 0.25470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lla |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.805 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 142.760 | 48.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 9.690 | 2.500 |
| Rmerge | 0.091 | 0.027 | 1.128 |
| Rmeas | 0.100 | 0.030 | 1.276 |
| Rpim | 0.040 | 0.012 | 0.580 |
| Total number of observations | 5112 | 21335 | |
| Number of reflections | 52941 | 977 | 4660 |
| <I/σ(I)> | 13.6 | 45.9 | 1.2 |
| Completeness [%] | 98.8 | 98.2 | 89.9 |
| Redundancy | 6 | 5.2 | 4.6 |
| CC(1/2) | 0.998 | 0.999 | 0.606 |
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 |
