6XEP

Crystal structure of Thiamine-monophosphate kinase from Stenotrophomonas maltophilia K279a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-05-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	80.440, 88.810, 44.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.800
R-factor	0.1683
Rwork	0.166
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cm7
RMSD bond length	0.007
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.055	0.027	0.619
Rmeas	0.056	0.028	0.645
Number of reflections	29881	400	2091
<I/σ(I)>	36.36	103.57	4.39
Completeness [%]	99.1	99.5	95.1
Redundancy	19.233	23.642	12.142
CC(1/2)	0.999	0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Microlytic MCSG-1 screen, condition H10: 25% PEG 3350, 100mM HEPES free acid / Sodium hydroxide pH 7.5: StmaA.17905.a.B1.PW38774 at 19mg/ml. the crystal was soaked for 1h with 2.5mM Thiamine monophosphate and AMPPNP, neither is visible in the electron density; tray: 315043h10: cryo: soak + 15% EG: puck: jfm9-1.