6X2V

Crystal Structure of PKI(DE)NES peptide bound to CRM1

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	2018-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	107.243, 107.243, 305.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.961 - 2.822
R-factor	0.2057
Rwork	0.203
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.003
RMSD bond angle	0.544
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	2.910
High resolution limit [Å]	2.822	7.750	2.860
Rmerge	0.388	0.061
Rmeas	0.400	0.063
Rpim	0.106	0.016	2.558
Number of reflections	43919	2455	2128
<I/σ(I)>	5.3
Completeness [%]	100.0	99.9	100
Redundancy	16.6	15.2	16.4
CC(1/2)		0.997	0.455

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