8A6H

Small molecule stabilizer (compound 7) for C-RAF and 14-3-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	C 2 2 21
Unit cell lengths	82.499, 112.234, 62.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.630 - 1.600
R-factor	0.1537
Rwork	0.153
R-free	0.17380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iqu
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.630	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	522752	1878
<I/σ(I)>	42.6
Completeness [%]	99.6
Redundancy	13.5
CC(1/2)	1.000	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH 7.7, 0.19 M CaCl2, 24 % (v/v) PEG 400 and 5% (v/v) glycerol)