6UAB

Human Mcl-1 in complex with a modified unnatural 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	2017-12-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97910
Spacegroup name	P 21 21 21
Unit cell lengths	30.746, 56.560, 99.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.173 - 2.100
R-factor	0.1951
Rwork	0.190
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.451
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.161	0.085	0.478
Rmeas	0.173	0.091	0.586
Rpim	0.060	0.031	0.331
Number of reflections	10371	617	419
<I/σ(I)>	4.8
Completeness [%]	96.7	98.7	80.1
Redundancy	6.6	7.9	2.2
CC(1/2)		0.995	0.708

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