8E9F

WD repeat-containing protein 5 complexed with 4-(7-((1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl)-6-ethyl-N-methylquinoline-8-carboxamide (compound 10)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-25
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	81.361, 86.040, 41.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.560 - 1.550
R-factor	0.1604
Rwork	0.159
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eg6
RMSD bond length	0.006
RMSD bond angle	0.888
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.560	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.079	0.630
Number of reflections	42739	2537
<I/σ(I)>	38.3	3
Completeness [%]	99.4	95
Redundancy	7.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	BIS-Tris, ammonium acetate, PEG 3350, benzamidine