6QZ8

Structure of Mcl-1 in complex with compound 10d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9762
Spacegroup name	P 65 2 2
Unit cell lengths	39.470, 39.470, 326.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.940 - 2.150
R-factor	0.2072
Rwork	0.204
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qfq
RMSD bond length	0.009
RMSD bond angle	1.575
Data reduction software	MOSFLM (3.3.16)
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.700	2.240
High resolution limit [Å]	2.120	2.120
Rmerge	0.051	0.123
Number of reflections	9561
<I/σ(I)>	22.5	8.9
Completeness [%]	99.2	99
Redundancy	8.5	8

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