6X2X

Crystal Structure of Mek1NES peptide bound to CRM1(E571K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2017-08-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	106.749, 106.749, 303.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.207 - 2.458
R-factor	0.2016
Rwork	0.200
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.005
RMSD bond angle	0.694
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.096	0.042
Rmeas	0.098	0.042
Rpim	0.019	0.008	0.302
Total number of observations	2248198
Number of reflections	65125	3619	2796
<I/σ(I)>	5.2
Completeness [%]	99.3	99.8	86.4
Redundancy	34.5	32.7	29.8
CC(1/2)		0.998	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	17% (weight/vol) PEG3350, 100 mM Bis-Tris (pH 6.4), 200 mM ammonium nitrate, and 10 mM Spermine HCl