6U67

Mcl-1 bound to compound 24

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)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	67.514, 134.376, 70.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.570 - 1.840
R-factor	0.192
Rwork	0.191
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.880
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.054	0.028	0.333
Rmeas	0.059	0.030	0.365
Rpim	0.022	0.012	0.146
Total number of observations	202344
Number of reflections	28285	1526	1367
<I/σ(I)>	11.9
Completeness [%]	99.8	99	98.2
Redundancy	7.2	6.6	6
CC(1/2)		0.999	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% (w/v) PEG-1000, 0.1 M Tris pH 7.0