4HW3

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-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-06-19
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	139.446, 58.760, 140.675
Unit cell angles	90.00, 90.71, 90.00

Refinement procedure

Resolution	29.980 - 2.400
R-factor	0.2162
Rwork	0.215
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.411
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.053	0.299
<I/σ(I)>	23.7	2.55
Completeness [%]	98.2	96.3
Redundancy	3.5	2.7

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