5EKS
Structure of 3-dehydroquinate synthase from Acinetobacter baumannii in complex with NAD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-24 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.400, 58.920, 104.810 |
Unit cell angles | 90.00, 97.40, 90.00 |
Refinement procedure
Resolution | 48.029 - 1.850 |
R-factor | 0.1686 |
Rwork | 0.167 |
R-free | 0.21440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3okf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.832 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_2210) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.080 | 0.027 | 0.538 |
Rmeas | 0.092 | 0.031 | 0.616 |
Total number of observations | 252073 | ||
Number of reflections | 60449 | 709 | 4463 |
<I/σ(I)> | 13.32 | 37.06 | 2.62 |
Completeness [%] | 99.8 | 97 | 99.8 |
Redundancy | 4.17 | 4.19 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | Rigaku Reagents JCSG+ screen, B10: 50% PEG 200, 200mM MgCl2, 100mM Na-cacodylate/HCl pH 6.5; AcbaC.17683.a.B1.PS02371 at 10.6mg/ml, 2.5mM NAD; cryo: direct; tray 263095b10, puck jtp5-6 |