5FDO

Mcl-1 complexed with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-04-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.987
Spacegroup name	P 63 2 2
Unit cell lengths	149.870, 149.870, 121.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.776 - 2.800
R-factor	0.2174
Rwork	0.213
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hw2
RMSD bond length	0.012
RMSD bond angle	1.670
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.100	0.510
Number of reflections	19447
<I/σ(I)>	4.7	2.5
Completeness [%]	95.6	80
Redundancy	4.7	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	PEG 3350, BIS-TRIS, magnesium chloride