5UUM

Human Mcl-1 in complex with a Bfl-1-specific selected peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	132.617, 62.760, 48.788
Unit cell angles	90.00, 98.14, 90.00

Refinement procedure

Resolution	27.330 - 2.346
R-factor	0.2196
Rwork	0.216
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pk1
RMSD bond length	0.003
RMSD bond angle	0.497
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.346	6.370	2.350
Rmerge	0.150	0.060	0.872
Rmeas	0.164	0.067	1.007
Rpim	0.067	0.028	0.493
Number of reflections	16700
<I/σ(I)>	4.7
Completeness [%]	99.8	98.3	98.7
Redundancy	5.8	5.7	3.6
CC(1/2)		0.997	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.2 M zinc sulfate, 0.1 M imidazole (pH 6.5), and 3% 6-aminohexanoic acid