6U65

Mcl-1 bound to compound 19

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	2014-08-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	69.712, 85.223, 109.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.120 - 2.090
R-factor	0.1891
Rwork	0.187
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.900
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	2.140
High resolution limit [Å]	2.090	5.700	2.100
Rmerge	0.064	0.034	0.432
Rmeas	0.069	0.037	0.464
Rpim	0.025	0.014	0.170
Number of reflections	39233	2140	1930
<I/σ(I)>	10.1
Completeness [%]	100.0	99.6	100
Redundancy	7.4	6.7	7.5
CC(1/2)		0.998	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5