5F1V
biomimetic design results in a potent allosteric inhibitor of dihydrodipicolinate synthase from Campylobacter jejuni
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-01 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 0.9798 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.270, 96.950, 146.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.470 - 2.200 |
R-factor | 0.1594 |
Rwork | 0.157 |
R-free | 0.20280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ler |
RMSD bond length | 0.005 |
RMSD bond angle | 0.992 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (dev_1378) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.167 | 0.781 |
Rmeas | 0.397 | 24.807 |
Total number of observations | 1110812 | |
Number of reflections | 59651 | 7716 |
<I/σ(I)> | 11.79 | 3.44 |
Completeness [%] | 100.0 | 100 |
Redundancy | 1.34 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 288 | 16% PEG 4000, 0.2 M NaAct, 0.1 mM TRIS |