8ZCS

Crystal structure of the MBP-MCL1 complex with highly selective and potent Cyclic peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.854, 75.709, 121.222
Unit cell angles	90.00, 95.77, 90.00

Refinement procedure

Resolution	47.210 - 2.790
R-factor	0.20887
Rwork	0.204
R-free	0.29554
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.449
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.790	7.590	2.800
Rmerge	0.179	0.060	0.601
Rmeas	0.204	0.067	0.697
Rpim	0.094	0.029	0.344
Number of reflections	24254	1341	1053
<I/σ(I)>	6.6
Completeness [%]	93.3	98.7	82.8
Redundancy	4.3	4.9	3.6
CC(1/2)	0.979	0.995	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.2 M MgCl2, 0.1 Tris pH 8.5, 25% w/v Polyethylene glycol 3,350