7JGW

Crystal structure of BCL-XL in complex with COMPOUND 1620116, CRYSTAL FORM 1

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	2019-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	47.098, 54.665, 113.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.710 - 1.300
R-factor	0.1671
Rwork	0.165
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3inq
RMSD bond length	0.008
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.710	1.330
High resolution limit [Å]	1.300	1.300
Number of reflections	35752	1765
<I/σ(I)>	0.026
Completeness [%]	98.2
Redundancy	4.2
CC(1/2)	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate (pH 5.0) 10% PEG 4000