8UJY

Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)

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	2018-03-23
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	46.810, 47.680, 68.869
Unit cell angles	88.04, 89.27, 74.66

Refinement procedure

Resolution	28.658 - 2.010
Rwork	0.188
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.532
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.658	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.079	0.321
Rmeas	0.112	0.460
Rpim	0.079	0.321
Number of reflections	34546	2725
<I/σ(I)>	7	2.6
Completeness [%]	90.4	95.7
Redundancy	3.9	3.8
CC(1/2)	0.996	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M Bis-Tris pH 7.0, 0.2 M ammonium acetate, 25% PEG3350