9S82

Crystal structure of de novo designed protein JUBO2, a binder of the LEDGF PWWP domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-19
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.9677
Spacegroup name	H 3
Unit cell lengths	78.381, 78.381, 57.593
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.920 - 3.020
R-factor	0.2853
Rwork	0.280
R-free	0.32880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.706
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.920	3.070
High resolution limit [Å]	3.020	3.020
Rmerge	0.060	1.787
Rmeas	0.063	1.884
Rpim	0.020	0.592
Number of reflections	2398	108
<I/σ(I)>	11.2
Completeness [%]	92.2
Redundancy	10.3	9.9
CC(1/2)	0.998	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.2 M Lithium sulfate 30% PEG 8000 0.1 M Sodium acetate pH 4.5