4K9I

CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with Norharmane

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 21 21 21
Unit cell lengths	81.400, 90.895, 91.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 1.700
R-factor	0.18906
Rwork	0.186
R-free	0.23846
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3a
RMSD bond length	0.009
RMSD bond angle	1.397
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.071	0.047	0.397
Number of reflections	75217
<I/σ(I)>	9.5
Completeness [%]	99.2	98	98.7
Redundancy	7	6.9	6.6

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