8T6F

Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97903
Spacegroup name	P 21 21 2
Unit cell lengths	98.301, 136.957, 38.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.860 - 1.560
R-factor	0.1898
Rwork	0.188
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.878
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.037	0.663
Rmeas	0.040
Number of reflections	74575	3580
<I/σ(I)>	20.5	1.9
Completeness [%]	99.7	97.3
Redundancy	7.1
CC(1/2)	1.000	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	3.75 mg/mL MBP-MCL1, 17.5 mM HEPES pH 7.5, 8% PEG 3350, 5% MPD, 5% DMSO, 2.5% PEG400, 75mM NaCl, 25mM Magnesium Formate, 0.75mM DTT, 0.75 mM Maltose, 0.5mM ANJ810, 0.375% glycerol, ~10-4 diluted microseeds, equilibrated against 1.5M NaCl in a EasyXtal 15-Well DropGuard Crystallization Tool