4INX

Structure of Pheromone-binding protein 1 in complex with (Z,Z)-11,13- hexadecadienol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.2
Spacegroup name	P 65
Unit cell lengths	57.532, 57.532, 93.501
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.100 - 1.853
R-factor	0.1701
Rwork	0.168
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.872
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.040	0.026	0.113
Number of reflections	14800
<I/σ(I)>	16.3
Completeness [%]	98.3	97.7	91.8
Redundancy	2.8	2.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	Purified AtraPBP1 was crystallized at room temperature by the hanging drop vapor diffusion method. Drops composed of 1ul protein solution (30 mg/ml) and 1ul of the precipitant solution were suspended over a reservoir containing the precipitant solution (1.6 M sodium citrate pH 6.5). Crystals used in data collection were transferred into Paratone-N oil and flash-cooled in a stream of liquid nitrogen at 110 K, VAPOR DIFFUSION, HANGING DROP, temperature 295K