9S83

Crystal structure of de novo designed binder JUBO4 and the LEDGF PWWP domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	P 31 2 1
Unit cell lengths	79.297, 79.297, 77.954
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.670 - 2.100
R-factor	0.19557
Rwork	0.194
R-free	0.23127
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.968
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.670	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.310	4.202
Rmeas	0.323	4.379
Rpim	0.091	1.227
Total number of observations	211414	30816
Number of reflections	17093	2458
<I/σ(I)>	7.4	1.1
Completeness [%]	100.0
Redundancy	12.4	12.5
CC(1/2)	0.996	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.4 M Trisodium citrate 0.1 M HEPES pH 7.5