6YBL

Structure of MBP-Mcl-1 in complex with compound 9m

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	2015-06-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	99.210, 137.460, 38.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.1785
Rwork	0.176
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lof
RMSD bond length	0.008
RMSD bond angle	1.523
Data reduction software	XDS (Nov 3, 2014)
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.088	1.120
Rmeas	0.097
Number of reflections	35893	5585
<I/σ(I)>	12.6	1.4
Completeness [%]	99.2	96.8
Redundancy	5.4	5.3
CC(1/2)	0.998	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M BisTris buffer pH 6.5, 20% PegMME5K