8AV0

small molecule stabilizer (compound 1) for C-RAF pS259 and 14-3-3

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	2019-08-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976250
Spacegroup name	C 2 2 21
Unit cell lengths	81.879, 112.286, 62.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.310 - 1.500
R-factor	0.1476
Rwork	0.146
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iqu
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.310	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	46192	2239
<I/σ(I)>	53.1
Completeness [%]	99.1
Redundancy	1.9
CC(1/2)	1.000	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol