8QSO

Crystal structure of human Mcl-1 in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96600
Spacegroup name	P 21 21 21
Unit cell lengths	76.528, 90.804, 94.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.217 - 2.106
Rwork	0.208
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.897
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.217	2.182
High resolution limit [Å]	2.106	2.106
Rmerge	0.098	0.824
Rmeas	0.116	0.984
Rpim	0.060	0.521
Number of reflections	37579	3776
<I/σ(I)>	5.1	1.8
Completeness [%]	97.3	99.3
Redundancy	3	3.1
CC(1/2)	0.993	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.94 M Ammonium Citrate pH 7.0