5CM7

Structure of thiamine-monophosphate kinase from Acinetobacter baumannii in complex with adenosine diphosphate (ADP) and thiamine diphosphate (TPP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.750, 117.120, 55.890
Unit cell angles	90.00, 108.57, 90.00

Refinement procedure

Resolution	44.501 - 1.550
R-factor	0.1425
Rwork	0.142
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cc8
RMSD bond length	0.006
RMSD bond angle	1.085
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.062	0.036	0.376
Rmeas	0.064	0.037	0.427
Total number of observations	991836
Number of reflections	89068	1031	6266
<I/σ(I)>	24.47	78.88	3.55
Completeness [%]	99.5	98.5	94.8
Redundancy	11.1		4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Molecular Dimensions Morpheus E5: 30mM each: Diethylene glycol, Triethylene-glycol, Tetraethylene glycol, Pentaethylene glycol; 100mM Imidazole, MES monohydrate (acid); 20% v/v PEG 500 MME; 10% w/v PEG 20000; AnphA.17905.a.B1.PW37686 at 30mg/ml, 5mM each MgCl2, ADO and TPP; cryo: direct; tray 264490e5, puck ute6-11