6UA3

Human Mcl-1 in complex with a modified Bim BH3 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 21 21 21
Unit cell lengths	31.096, 56.408, 99.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.730 - 1.552
R-factor	0.1738
Rwork	0.171
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.533
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.078	0.036	0.382
Rmeas	0.082	0.038	0.462
Rpim	0.024	0.011	0.252
Total number of observations	231240
Number of reflections	24123	1455	640
<I/σ(I)>	7.3
Completeness [%]	92.6	99.5	51.2
Redundancy	9.6	11.6	2.2
CC(1/2)		0.999	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.4 M Na Citrate pH 6.5 0.1 M HEPES pH 7.5