9DU1

Co-crystal structure of the ternary complex of human FKBP12, BRD9 bromo domain and Compound 1

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	2024-09-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	59.163, 97.512, 100.002
Unit cell angles	90.00, 93.69, 90.00

Refinement procedure

Resolution	59.040 - 2.010
R-factor	0.2254
Rwork	0.224
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.397
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.800	2.014
High resolution limit [Å]	2.010	2.010
Number of reflections	71892	755
<I/σ(I)>	5.7
Completeness [%]	99.8
Redundancy	7.1
CC(1/2)	0.991	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES PH 7.5, 20% PEG 8000 (MCSG SCREEN 1, CONDITION A1); 1:1:1 FKBP12:BRD9:MOTHER LIQUOR PLUS EQUIMOLAR COMPOUND IN 200-NL DROP. COMPLEX CONCENTRATED TO 10 MG/ML