5CC8

Structure of thiamine-monophosphate kinase from Acinetobacter baumannii in complex with AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	87.140, 93.760, 72.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.905 - 1.750
R-factor	0.1606
Rwork	0.159
R-free	0.19360
Structure solution method	SAD
Starting model (for MR)	iodide soak
RMSD bond length	0.006
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (3.15)
Refinement software	PHENIX ((1.10pre_2089: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.051	0.022	0.577
Rmeas	0.052	0.023	0.617
Total number of observations	861120
Number of reflections	60460	1289	8535
<I/σ(I)>	33.71	84.1	3.87
Completeness [%]	99.8	99.5	99.9
Redundancy	14.23		8.29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	native crystal: JCSG+ g10 30% PEG 2000 MME, 150mM KBr; AnphA.17905.a.B1.PW37686 at 25mg/ml, 6mM each MgCl2; cryo: 20% EG, 5mM Mg/AMPPNP; tray 263060g10, puck ute6-5; iodide crystal: JCSG+ b2: 20% PEG 3350, 200mM NaSCN; AnphA.17905.a.B1.PW37686 at 25mg/ml, 6mM each MgCl2, AMPPNP; cryo: soak in 10% and 20% of a 2.5M NaI solution in EG added to reservoir solution, 10 sec soaks each; tray 263060b2, puck hmh9-1