7L5E

Crystal Structure of KPT-330 bound to CRM1 (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	2017-01-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	105.434, 105.434, 305.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.799 - 1.944
R-factor	0.226
Rwork	0.226
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.004
RMSD bond angle	0.646
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	1.980
High resolution limit [Å]	1.944	5.290	1.950
Rmerge	0.112	0.033
Rmeas	0.113	0.035
Rpim	0.045	0.012	0.596
Number of reflections	126858	6848	6240
<I/σ(I)>	5.1
Completeness [%]	99.9	99.5	99.8
Redundancy	8.3	8.6	6
CC(1/2)		0.999	0.176

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	17% (weight/vol) PEG3350, 100 mM Bis-Tris (pH 6.4), 200 mM ammonium nitrate, and 10 mM Spermine HCl