8EL0

Structure of MBP-Mcl-1 in complex with a macrocyclic compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	97.990, 136.943, 38.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.690 - 1.917
R-factor	0.1945
Rwork	0.193
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wms
RMSD bond length	0.008
RMSD bond angle	0.860
Data reduction software	XDS (20210205)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.9.02)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.690	1.950
High resolution limit [Å]	1.917	1.917
Rmerge	0.058	0.903
Number of reflections	40544	1953
<I/σ(I)>	17.5	2
Completeness [%]	99.9
Redundancy	5.6
CC(1/2)	0.999	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	26% (w/v) PEG 3350, 0.05 M magnesium formate