9HZI

X-ray Crystallographic Structure of 4-OT (F11) in complex with 2-Hydroxycinnamaldehyde

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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-19
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.976256
Spacegroup name	P 1 21 1
Unit cell lengths	38.685, 49.888, 87.022
Unit cell angles	90.00, 97.89, 90.00

Refinement procedure

Resolution	33.357 - 2.270
R-factor	0.2209
Rwork	0.218
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.418
Data reduction software	autoXDS (1.1.7 (20210504))
Data scaling software	autoXDS (1.1.7 (20210504))
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.357	2.306
High resolution limit [Å]	2.267	2.267
Number of reflections	13467	670
<I/σ(I)>	11.9
Completeness [%]	87.2
Redundancy	4.1
CC(1/2)	0.996	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Reservoir Volume = 500 microliter Reservoir Composition PEG 2000 (15%) Urea (13 mM) Bis-Tris pH 7.0 (0.1 M) Drop Preparation 2-Hydroxycinnamaldehyde was saturated in 5mM KH2PO4 pH 7.3. 4-OT (F11) was diluted from the storage stock (104.6 mg/mL) to the working stock (16mg/mL) using the above saturated solution. Drop Volume= 1microliter protein solution (protein in 5mM KH2PO4 pH 7.3 (16 mg/ml) + 1microliter precipitant solution Drop Composition PEG 2000 (7.5%) Urea (6.5 mM) Bis-Tris pH 7.0 (0.05 M) Guanidine Hydrochloride (0.08 M)