9CDT

Crystal Structure of MCL-1-Peptide Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 2
Unit cell lengths	52.484, 75.366, 43.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 2.100
R-factor	0.2218
Rwork	0.216
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.477
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.430	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.093	0.860
Rpim	0.035	0.324
Number of reflections	10245	1470
<I/σ(I)>	11.85	2.3
Completeness [%]	97.3	99.93
Redundancy	7.8	7.7
CC(1/2)	0.998	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M Sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% w/v Polyethylene glycol 3,350