5EL2

Crystal structure of Odorant Binding Protein 1 from Anopheles gambiae (AgamOBP1) with Icaridin (butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	29.984, 68.476, 61.675
Unit cell angles	90.00, 99.61, 90.00

Refinement procedure

Resolution	60.810 - 1.750
R-factor	0.1796
Rwork	0.177
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2erb
RMSD bond length	0.008
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.810	28.526	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.022	0.381
Rmeas	0.062
Rpim	0.030	0.013	0.224
Total number of observations	100635	3260	13348
Number of reflections	24664
<I/σ(I)>	17.6	43.8	3.5
Completeness [%]	99.3	99.4	98.6
Redundancy	4.1	4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	32% PEG 8000, 250 mM MgCl2, 50 mM Tris-HCl