3MBJ

Crystal structure of a putative phosphomethylpyrimidine kinase (BT_4458) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.10 A resolution (rhombohedral form)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-09
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97916,0.97871
Spacegroup name	H 3 2
Unit cell lengths	161.627, 161.627, 76.138
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.591 - 2.100
R-factor	0.173
Rwork	0.171
R-free	0.21000
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.615
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.591	29.590	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.137	0.063	0.838
Total number of observations		1355	9346
Number of reflections	22278
<I/σ(I)>	10.7	8.7	0.9
Completeness [%]	100.0	96.7	100
Redundancy	5.7	5.1	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	35.00% 2-methyl-2,4-pentanediol, 0.20M lithium sulfate, 0.1M MES pH 6.0, Additive: 0.001M zinc chloride, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K