29LY

Structure of Anopheles gambiae OBP9 in complex with n-Butyl cinnamate

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	2022-06-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	32.223, 45.182, 64.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.940 - 1.200
R-factor	0.1376
Rwork	0.137
R-free	0.15597
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.508
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.180	1.260
High resolution limit [Å]	1.200	1.200
Rmerge	0.109	0.235
Rmeas	0.113	0.245
Rpim	0.032	0.069
Total number of observations	376660	52997
Number of reflections	30092	4333
<I/σ(I)>	15.4	8.8
Completeness [%]	100.0
Redundancy	12.5	12.2
CC(1/2)	0.995	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.06 M Divalents : 0.3M Magnesium chloride hexahydrate; 0.3M Calcium chloride dihydrate 0.1 M Imidazole; MES monohydrate (acid) pH 6.5 37.5% v/v Mix 4: 25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350