4K8P

Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 2-ethylbenzyl alcohol

Experimental procedure

Experimental method	SAD
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 1 21 1
Unit cell lengths	51.429, 80.818, 82.591
Unit cell angles	90.00, 97.85, 90.00

Refinement procedure

Resolution	40.090 - 1.500
R-factor	0.1875
Rwork	0.185
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3a
RMSD bond length	0.008
RMSD bond angle	1.248
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	1.520
High resolution limit [Å]	1.490	4.040	1.490
Rmerge	0.064	0.034	0.783
Number of reflections	91641
<I/σ(I)>	8.6
Completeness [%]	84.1	98.4	26.8
Redundancy	2.9	3.2	1.5

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