6QZB

Structure of Mcl-1 in complex with compound 8d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 65 2 2
Unit cell lengths	40.518, 40.518, 330.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 2.000
R-factor	0.2149
Rwork	0.212
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qfq
RMSD bond length	0.010
RMSD bond angle	1.569
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.073	0.209
Number of reflections	11785	1145
<I/σ(I)>	38.9	7.2
Completeness [%]	97.2	99.4
Redundancy	4.3	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate