3MCQ

Crystal structure of Thiamine-monophosphate kinase (Mfla_0573) from METHYLOBACILLUS FLAGELLATUS KT at 1.91 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97951,0.97936
Spacegroup name	P 31 2 1
Unit cell lengths	59.225, 59.225, 159.766
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.117 - 1.910
R-factor	0.198
Rwork	0.197
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.525
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.117	29.117	1.980
High resolution limit [Å]	1.910	4.100	1.910
Rmerge	0.049	0.030	0.640
Number of reflections	25856	4919	4918
<I/σ(I)>	19.17	52	2.3
Completeness [%]	99.3	99.1	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	5.0000% polyethylene glycol 3000, 44.0000% polyethylene glycol 400, 0.1M MES pH 6.5, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K