9OVJ

Structure of human SHOC2 in complex with a small molecule inhibitor (R)-5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	37.839, 70.137, 199.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.580 - 2.680
R-factor	0.1981
Rwork	0.194
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.043
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.150	2.685
High resolution limit [Å]	2.676	2.676
Rmerge	0.223	1.528
Number of reflections	15738	158
<I/σ(I)>	9.4	2
Completeness [%]	100.0	99.7
Redundancy	9.7	10.3
CC(1/2)	0.995	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	See reference. Crystals of apo SHOC2 in space group p212121 were incubated with compound and harvested. 0.05 M Tris (7.0), 40% (v/v) Pentaerythritol Propoxylate 5/4 PO/OH, 0.2 M KCl