6O0L

crystal structure of BCL-2 G101V mutation with venetoclax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	33.147, 82.005, 47.508
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	47.508 - 2.200
R-factor	0.197
Rwork	0.195
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o0g
RMSD bond length	0.003
RMSD bond angle	0.589
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.510	2.280
High resolution limit [Å]	2.200	2.200
Rmeas	0.143
Number of reflections	12909	1270
<I/σ(I)>	7.6	1.56
Completeness [%]	99.8	99.53
Redundancy	3.8	3.7
CC(1/2)	0.991	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	4% PEG4K, 35% PEG400, 0.08M MES pH 6.0