9TK2

SOS1 IN COMPLEX WITH COMPOUND 3

This is a non-PDB format compatible entry.

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	2021-08-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	39.550, 85.201, 176.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.110 - 1.924
R-factor	0.2422
Rwork	0.241
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.113	2.106
High resolution limit [Å]	1.924	1.924
Rmerge	0.069	1.008
Rmeas	0.076
Rpim	0.030	0.459
Number of reflections	32902	1645
<I/σ(I)>	14.3	1.7
Completeness [%]	82.7
Redundancy	6.4	5.6
CC(1/2)	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10-20% (w/v) PEG3350, 5% (v/v) ethanol and 100mM PCTP pH 8.0