4KAH

Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 4-bromo-1H-pyrazole

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	81.006, 90.964, 92.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.480 - 1.800
R-factor	0.15453
Rwork	0.152
R-free	0.20110
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.084	0.051	0.593
Number of reflections	63989
<I/σ(I)>	11.1
Completeness [%]	99.9	99.4	99.9
Redundancy	6.9	6.8	6.7

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