9BTP

Structure of human SHOC2 in complex with a small molecule inhibitor (S)-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	2022-12-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	37.768, 69.717, 198.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.030 - 2.370
R-factor	0.194
Rwork	0.190
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.026
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.769	2.377
High resolution limit [Å]	2.369	2.369
Rmerge	0.279	1.648
Number of reflections	22184	210
<I/σ(I)>	8.3
Completeness [%]	100.0	100
Redundancy	13.2	13
CC(1/2)	0.992	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	See reference. Crystals of apo SHOC2 in space group p212121 were incubated with compound and harvested. 50 mM Tris pH 7.0, 200 mM KCl, 40% PP 5/4 PO/OH