4KAL

Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinoline-3-carboxylic 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 1 21 1
Unit cell lengths	51.181, 81.219, 82.950
Unit cell angles	90.00, 98.17, 90.00

Refinement procedure

Resolution	40.120 - 1.500
R-factor	0.16012
Rwork	0.159
R-free	0.18974
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3a
RMSD bond length	0.007
RMSD bond angle	1.161
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	0.073	0.044	0.556
Number of reflections	100585
<I/σ(I)>	9.7
Completeness [%]	91.6	96.6	58.2
Redundancy	3	3.1	2.6

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