7ZLP

Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-31
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	56.153, 52.282, 77.453
Unit cell angles	90.00, 108.45, 90.00

Refinement procedure

Resolution	42.600 - 1.940
R-factor	0.2001
Rwork	0.198
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SBC
RMSD bond length	0.008
RMSD bond angle	0.955
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.280	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.196
Rmeas	0.214
Rpim	0.083
Number of reflections	31861	2327
<I/σ(I)>	5.6
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)		0.082

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100mM Tris-bicine pH(6.5-7), PEG 8K(9-14%), Ethylene glycol (26-20%)