5LOF

Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1

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	2015-04-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	99.400, 136.760, 38.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.18379
Rwork	0.181
R-free	0.23525
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wgi
RMSD bond length	0.015
RMSD bond angle	1.647
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.170	2.170
Rmerge	0.057	0.520
Number of reflections	28314
<I/σ(I)>	16.7	2.2
Completeness [%]	99.0	97.5
Redundancy	4.5	4.4
CC(1/2)	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		284	25% PEG3350, 0.2M Magnesium Formate, 1mM Maltose