4WMV

STRUCTURE OF MBP-MCL1 BOUND TO ligand 4 AT 2.4A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	98.890, 136.070, 37.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.182
Rwork	0.178
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oq6 4mbp
Data reduction software	XDS
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.138	0.515
Rmeas	0.157	0.034
Total number of observations	87886
Number of reflections	20683	272
<I/σ(I)>	10.33	3.4
Completeness [%]	99.6	99.4
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	10 MG/ML MBP-MCL1, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, CRYOPROTECTANT 20% ethylene glycol, SOAKED IN 10MM ligand for 2 DAYS