6GL8

Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	35.090, 46.900, 85.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.17904
Rwork	0.178
R-free	0.19439
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w3l
RMSD bond length	0.015
RMSD bond angle	1.820
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	MOLREP (11.5.02)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.500	1.420
High resolution limit [Å]	1.390	1.390
Rmerge	0.034	0.540
Rmeas	0.039	0.630
Rpim	0.019	0.310
Number of reflections	28969	1967
<I/σ(I)>	19.5	2.2
Completeness [%]	98.9	91.7
Redundancy	4.2	3.7
CC(1/2)	0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	284	0.1 M sodium acetate buffer pH 5.25, 20% Jeffamine600, 10% PEG3350