6QXJ

Structure of MBP-Mcl-1 in complex with compound 6a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	99.210, 135.950, 37.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.1733
Rwork	0.172
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lof
RMSD bond length	0.022
RMSD bond angle	2.007
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.300
High resolution limit [Å]	1.590
Rmerge	0.033
Number of reflections	67671
<I/σ(I)>	17.3
Completeness [%]	97.2
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	279	25% PEG3350, 0.2M MAGNESIUM FORMATE,1MM MALTOSE