4K8T

Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with ethyl 3,4-diaminobenzoate

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	51.326, 80.981, 82.793
Unit cell angles	90.00, 98.25, 90.00

Refinement procedure

Resolution	43.030 - 1.700
R-factor	0.2462
Rwork	0.243
R-free	0.30450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3a
RMSD bond length	0.009
RMSD bond angle	1.257
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	0.094	0.058	0.562
Number of reflections	71834
<I/σ(I)>	6.8
Completeness [%]	97.2	98.9	86.2
Redundancy	3.1	3.4	2.5

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