6X2R

Crystal Structure of the 4E-TNES 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	2019-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	.9795
Spacegroup name	P 43 21 2
Unit cell lengths	106.602, 106.602, 303.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.019 - 2.299
R-factor	0.2231
Rwork	0.222
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.005
RMSD bond angle	0.691
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]	2.299	6.240	2.300
Rmerge	0.160	0.055	3.312
Rmeas	0.165	0.056	3.423
Rpim	0.040	0.014	0.845
Number of reflections	78790	4340	3852
<I/σ(I)>	4.2
Completeness [%]	99.9	99.9	99.9
Redundancy	15.8	16.1	14.4
CC(1/2)		0.999	0.505

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