8H7B

The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	58.248, 63.205, 83.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.406 - 1.464
R-factor	0.169429766062
Rwork	0.168
R-free	0.19743
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7w7y
RMSD bond length	0.007
RMSD bond angle	0.941
Data reduction software	HKL-3000
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.410	1.514
High resolution limit [Å]	1.464	1.464
Number of reflections	44015	44015
<I/σ(I)>	11.2
Completeness [%]	99.8
Redundancy	7.8
CC(1/2)	0.996	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	18% (v/v) 2-Propanol, 0.1 M sodium citrate, pH 5.5 and 20% (w/v) PEG 4000