5FC4

Mcl-1 complexed with small molecule inhibitor

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	2013-06-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	51.327, 61.605, 42.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.108 - 1.500
R-factor	0.1602
Rwork	0.158
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zbf
RMSD bond length	0.019
RMSD bond angle	1.624
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.560
High resolution limit [Å]	1.500	1.500
Rmerge	0.050	0.360
Number of reflections	21659
<I/σ(I)>	12.5	4.9
Completeness [%]	98.0	97
Redundancy	7.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	PEG 3350, magnesium chloride, Bis-Tris