5DD7
Structure of thiamine-monophosphate kinase from Acinetobacter baumannii in complex with AMPPNP and thiamine-monophosphate
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 | 2015-08-07 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 86.960, 93.290, 73.480 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.410 - 1.700 |
R-factor | 0.1504 |
Rwork | 0.149 |
R-free | 0.17690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5d9u |
RMSD bond length | 0.006 |
RMSD bond angle | 0.837 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX ((1.10_2139: ???)) |
Refinement software | PHENIX ((1.10_2139: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.740 | |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.053 | 0.019 | 0.587 |
Rmeas | 0.058 | 0.021 | 0.640 |
Total number of observations | 407322 | ||
Number of reflections | 66088 | 820 | 4824 |
<I/σ(I)> | 22.56 | 61.27 | 3.43 |
Completeness [%] | 99.5 | 95.9 | 99.2 |
Redundancy | 6.2 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | Microlytic MGCS G4 optimization screen: 19% PEG 3350, 200mM KNa-tartrate, 100mM HEPES/NaOH pH 7.75; AcbaC.17905.a.B1.PW37686 at 30mg/ml with 5mM MgCl2/ANP, then over night soak with in reservoir solution with 5mM MgCl2/ANP/TMP; cryo: soak solution with 20% EG; tray 264486e7, puck RUX3-7 |