6O0K

crystal structure of BCL-2 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	CCD
Collection date	2016-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	33.725, 48.506, 87.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.658 - 1.620
R-factor	0.1632
Rwork	0.161
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lvt
RMSD bond length	0.020
RMSD bond angle	1.512
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]	43.658	1.680
High resolution limit [Å]	1.620	1.620
Rmeas	0.105
Number of reflections	18474	1508
<I/σ(I)>	12.57	2.16
Completeness [%]	97.8	80.73
Redundancy	7	5.5
CC(1/2)	0.998	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	291	5% PEG4K, 40%PEG400, 0.1M MES pH 6.0