29MC

Structure of Anopheles gambiae OBP9 in complex with Methyl eugenol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88559
Spacegroup name	P 21 21 21
Unit cell lengths	35.686, 43.961, 62.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.870 - 1.200
R-factor	0.15508
Rwork	0.154
R-free	0.18167
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.076
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.030	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.073	0.147
Rmeas	0.076	0.152
Rpim	0.022	0.040
Total number of observations	404856	21190
Number of reflections	31058	1567
<I/σ(I)>	26.4	12.9
Completeness [%]	99.4
Redundancy	13	13.5
CC(1/2)	0.997	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.12 M Ethylene glycols: 0.3M Diethylene glycol; 0.3M Triethylene glycol; 0.3M Tetraethylene glycol; 0.3M Pentaethylene glycol 0.1 M Imidazole; MES monohydrate (acid) pH 6.5 30% v/v Mix 1: 40% v/v PEG 500* MME; 20% w/v PEG 20000