6NE5

Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	39.332, 135.942, 60.051
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	29.612 - 1.850
R-factor	0.1733
Rwork	0.172
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iez
RMSD bond length	0.006
RMSD bond angle	0.790
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.052	0.290
Rmeas	0.059	0.360
Rpim	0.027	0.190
Number of reflections	42920	1918
<I/σ(I)>	24.5	2.2
Completeness [%]	80.0	70.3
Redundancy	3.9	2.7
CC(1/2)		0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	291	PEG 3350, MgCl2, Bis-Tris6.5