4HW2

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-11
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.07816
Spacegroup name	P 21 21 2
Unit cell lengths	121.997, 134.327, 62.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.2169
Rwork	0.217
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.900
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.047	0.411
Number of reflections	25097
<I/σ(I)>	21.7	3
Completeness [%]	97.7	95
Redundancy		3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K