3KS6

Crystal structure of Putative glycerophosphoryl diester phosphodiesterase (17743486) from AGROBACTERIUM TUMEFACIENS str. C58 (Dupont) at 1.80 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97951,0.97870
Spacegroup name	P 21 21 21
Unit cell lengths	83.427, 99.797, 134.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.828 - 1.800
R-factor	0.168
Rwork	0.166
R-free	0.20500
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.438
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.828	29.830	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.086	0.042	0.662
Total number of observations		4720	31619
Number of reflections	104654
<I/σ(I)>	11.1	13.9	2
Completeness [%]	100.0	97.8	100
Redundancy	4.1	3.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	35.0000% 2-propanol, 0.1M Acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K