3MBH

Crystal structure of a putative phosphomethylpyrimidine kinase (BT_4458) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.00 A resolution (orthorhombic form with pyridoxal)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-30
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	93.723, 138.368, 143.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.814 - 2.000
R-factor	0.169
Rwork	0.167
R-free	0.20600
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.622
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]	29.814	29.814	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.048	0.018	0.554
Number of reflections	125843	23956	23259
<I/σ(I)>	12.12	37.1	1.5
Completeness [%]	98.3	97.5	97.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20.00% polyethylene glycol 3000, 0.20M sodium chloride, 0.1M HEPES pH 7.5, Additive: 0.001 M pyridoxal, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K