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