7ZLO

Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	55.926, 52.363, 77.583
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	42.680 - 2.220
R-factor	0.202
Rwork	0.200
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SBC
RMSD bond length	0.008
RMSD bond angle	0.954
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.100	2.257
High resolution limit [Å]	2.218	2.218
Rmerge	0.138
Number of reflections	19794	486
<I/σ(I)>	8.4
Completeness [%]	92.7
Redundancy	6.4
CC(1/2)	0.989	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100mM Tris-Bicine, PEG 8K(9-14%), Ethylene glycol (26-20%)