4WGI

A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	99.300, 135.870, 37.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.206 - 1.850
R-factor	0.179
Rwork	0.177
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wix
RMSD bond length	0.004
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: 1.9_1675))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.062	0.026	0.508
Rmeas	0.070	0.028	0.622
Total number of observations	196275
Number of reflections	44522	600	3278
<I/σ(I)>	16.2	48.38	2.12
Completeness [%]	99.7	98.7	99.9
Redundancy	4.4

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, 0.5M BRD-0611, 1MM MALTOSE, CRYOPROTECTANT 20% ETHYLENE GLYCOL