6UDX

X-ray co-crystal structure of compound 7 with Mcl-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	43.390, 85.348, 90.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	500.000 - 1.700
Rwork	0.236
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.042	0.554
Number of reflections	41951	3632
<I/σ(I)>	20
Completeness [%]	93.5
Redundancy	3.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Tris pH 8.0, 3% Ethanol, 36% PEG6000