4KAN

Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	81.126, 91.158, 91.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.010 - 1.510
R-factor	0.16981
Rwork	0.168
R-free	0.19693
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.349
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.510	4.100	1.510
Rmerge	0.061	0.047	0.444
Number of reflections	103753
<I/σ(I)>	10.8
Completeness [%]	96.8	96.6	90.5
Redundancy	7.2	6.9	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M AMMONIUM ACETATE, 0.1M BIS:TRIS:HCL, PH 6.5, 25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K