6U63

Mcl-1 bound to compound 17

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	2014-02-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.96295
Spacegroup name	P 21 21 21
Unit cell lengths	68.980, 69.600, 110.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.990 - 2.750
R-factor	0.2313
Rwork	0.230
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.790
High resolution limit [Å]	2.740	7.430	2.740
Rmerge	0.095	0.105	0.355
Rmeas	0.105	0.118	0.396
Rpim	0.045	0.052	0.172
Total number of observations	75075
Number of reflections	14278	794	685
<I/σ(I)>	9.5
Completeness [%]	99.3	97.7	97.6
Redundancy	5.3	4.9	4.9
CC(1/2)		0.980	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	23 % PEG 3350, 0.1 M Tris pH 8.0