5JSB

Crystal structure of Mcl1-inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	61.917, 92.246, 162.005
Unit cell angles	90.00, 92.39, 90.00

Refinement procedure

Resolution	161.860 - 2.740
R-factor	0.19296
Rwork	0.191
R-free	0.23047
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	computation designed
RMSD bond length	0.018
RMSD bond angle	1.987
Data reduction software	HKL-2000 (708)
Data scaling software	HKL-2000 (708)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	161.860	2.840
High resolution limit [Å]	2.740	2.740
Rmerge	0.094	0.800
<I/σ(I)>	17.3	1.09
Completeness [%]	95.5	61.2
Redundancy	8	3.4
CC(1/2)	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	9.5	298	1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5