4K93

CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE

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	81.438, 91.184, 92.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 1.500
R-factor	0.19538
Rwork	0.194
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3a
RMSD bond length	0.009
RMSD bond angle	1.321
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	0.087	0.049	0.690
Number of reflections	112089
<I/σ(I)>	9.6
Completeness [%]	99.7	99.6	100
Redundancy	6.9	7.1	6.9

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