3IB5

Crystal structure of Sex pheromone precursor (YP_536235.1) from LACTOBACILLUS SALIVARIUS SUBSP. SALIVARIUS UCC118 at 1.35 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	2009-04-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97858,0.97797
Spacegroup name	P 41 21 2
Unit cell lengths	82.175, 82.175, 108.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.061 - 1.350
R-factor	0.151
Rwork	0.150
R-free	0.18100
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.061	28.061	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.055	0.031	0.829
Number of reflections	81765	15588	15508
<I/σ(I)>	12.49	36	1.57
Completeness [%]	99.5	99.7	96.6
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	0.2000M MgNO3, 20.0000% PEG-3350, No Buffer pH 5.8, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K