6XJU

Crystal Structure of KPT-8602 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ)

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	2017-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	105.965, 105.965, 305.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.175 - 2.193
R-factor	0.1999
Rwork	0.199
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.005
RMSD bond angle	0.624
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]	40.000	40.000	2.240
High resolution limit [Å]	2.193	5.970	2.200
Rmerge	0.152	0.072	7.424
Rmeas	0.157	0.075	7.668
Rpim	0.040	0.020	1.905
Number of reflections	135769	4926	4413
<I/σ(I)>	4.9
Completeness [%]	100.0	100	100
Redundancy	15.8	15.1	15.9
CC(1/2)		0.997	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	17% (weight/vol) PEG3350, 100 mM Bis-Tris (pH 6.4), 200 mM ammonium nitrate, and 10 mM Spermine HCl