9OC3

Transcription factor DeltaFOSB/JUND bZIP domain in complex with an effector molecule

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	196
Detector technology	PIXEL
Collection date	2023-05-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	I 2 2 2
Unit cell lengths	48.208, 65.869, 123.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.690 - 1.730
R-factor	0.2144
Rwork	0.211
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.142
Data reduction software	AutoProcess
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.690	61.694	1.977
High resolution limit [Å]	1.729	4.349	1.729
Rmerge	0.073	0.042	0.999
Rmeas	0.077	0.044	1.080
Rpim	0.022	0.012	0.395
Number of reflections	14265	1427	1426
<I/σ(I)>	16.6	41.9
Completeness [%]	91.5	100	62.4
Redundancy	12.2	12.3	7.3
CC(1/2)	0.999	0.999	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Delta-FOSB/JUND bZIP crystals were grown at 293 K with the hanging-drop vapor-diffusion method by mixing 2 to 4 microL of Delta-FOSB/JUND bZIP (8-10 mg/ml in 20 mM HEPES pH 7.0, 250 mM NaCl with 1 mM TCEP with an equal volume of reservoir solution consisting of either 100 mM Tris pH 8.5, 35% (v/v) isopropanol or 100 mM Tris pH 7.0, 40% (v/v) ethanol. Crystals grew within 7 days to a final size of 0.1-0.3 mm. The crystals were soaked in 10-20 mM JFD00458 compound (diluted in reservoir solution from 200 mM stock) for 1 hour and cryo-protected in reservoir solution supplemented with 10-20 mM JFD00458 and then flash-cooled by plunging into liquid nitrogen