6X2Y

Crystal Structure of mDia2NES 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	2017-01-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	106.666, 106.666, 304.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.769 - 2.304
R-factor	0.2054
Rwork	0.204
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.003
RMSD bond angle	0.519
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	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.319	0.064	3.713
Rmeas	0.327	0.066	3.813
Rpim	0.071	0.015	0.861
Number of reflections	113739	4311	3859
<I/σ(I)>	3.4
Completeness [%]	100.0	99.9	100
Redundancy	20.6	20	19
CC(1/2)		0.999	0.561

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