6P2E

Structure of Aedes aegypti OBP22 in the complex with benzaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2013-09-13
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	86.934, 86.934, 58.515
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.000 - 1.900
R-factor	0.18464
Rwork	0.183
R-free	0.20013
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	OBP22 structure solved by tantalum SAD
RMSD bond length	0.008
RMSD bond angle	1.132
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.016	0.249
Rmeas	0.022	0.353
Rpim	0.016	0.249
Number of reflections	40781	2001
<I/σ(I)>	25.63	3.16
Completeness [%]	99.7	99.85
Redundancy	2	2
CC(1/2)	1.000	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	2M Ammonium sulfate, 0.1 M sodium citrate, 0.2M sodium potassium tartrate