6MFM

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

Replaces:  5D9U

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	87.150, 93.920, 73.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.340 - 1.900
R-factor	0.1662
Rwork	0.164
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cc8
RMSD bond length	0.007
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14rc1_3161))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.340	41.340	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.047	0.015	0.524
Rmeas	0.053	0.017	0.626
Number of reflections	48167	613	3421
<I/σ(I)>	25.46	97.34	2.66
Completeness [%]	99.6	98.2	97.5
Redundancy	5.284	5.976	3.215
CC(1/2)	0.999	1.000	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Microlytics MCSG1 scrren, B1: 20% PEG 4000, 600mM NaCl, 100mM MES/NaOH: AnphA.17905.a.B1.PW37686 at 30mg/ml, 5mM each MgCl2, ADO and TPP: cryo: 20% EG, 5mM MgCl2/ADP/TPP: tray 264489b1, puck ute6-14