4WMU

STRUCTURE OF MBP-MCL1 BOUND TO ligand 2 AT 1.55A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	98.870, 135.900, 37.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.457 - 1.550
R-factor	0.1644
Rwork	0.163
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oq6 4mbp
RMSD bond length	0.006
RMSD bond angle	1.016
Data reduction software	XDS
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.060	0.039	0.516
Rmeas	0.066	0.044	0.567
Total number of observations	455339
Number of reflections	74736	959	5445
<I/σ(I)>	17.61	36.84	3.42
Completeness [%]	99.9	98.2	100
Redundancy	6.1

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, 1MM ligand 2