4WMW

The structure of MBP-MCL1 bound to ligand 5 at 1.9A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	98.940, 136.300, 37.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.288 - 1.900
R-factor	0.1818
Rwork	0.180
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oq6 4mbp
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	XDS
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.052	0.022	0.481
Rmeas	0.057	0.025	0.526
Total number of observations	248850
Number of reflections	41212	519	2972
<I/σ(I)>	20.99	46.24	3.68
Completeness [%]	99.8	93.2	100
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	10 MG/ML MBP-MCL1 VCID 9272, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, 2MM ligand 5, CRYOPROTECTANT 20% ETHYLENE GLYCOL, PH 7.0