29MD

Structure of Anopheles gambiae OBP9 in complex with PMD (P-Menthane-3,8-diol)

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	35.341, 43.959, 62.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.870 - 1.200
R-factor	0.1689
Rwork	0.167
R-free	0.19859
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.972
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]	62.050	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.070	0.402
Rmeas	0.073	0.418
Rpim	0.020	0.112
Total number of observations	398443	20262
Number of reflections	30763	1513
<I/σ(I)>	17.5	5
Completeness [%]	99.2
Redundancy	13	13.4
CC(1/2)	0.998	0.985

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