6XJR

Crystal Structure of KPT-185 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	2018-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	105.992, 105.992, 306.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.254 - 1.941
R-factor	0.1941
Rwork	0.194
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.003
RMSD bond angle	0.550
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	1.970
High resolution limit [Å]	1.940	5.260	1.940
Rmerge	0.089	0.028	2.923
Rmeas	0.092	0.028	3.000
Rpim	0.021	0.006	0.660
Total number of observations	2178775
Number of reflections	123500	7012	5821
<I/σ(I)>	8.8
Completeness [%]	95.5	99.9	91.1
Redundancy	17.6	20.8	17.9
CC(1/2)		0.999	0.486

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