6X2W

Crystal Structure of PKINES peptide bound to CRM1(E571K)

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	106.586, 106.586, 302.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.124 - 3.001
R-factor	0.2005
Rwork	0.197
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.003
RMSD bond angle	0.528
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	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.210	0.049	1.208
Rmeas	0.225	0.053	1.332
Rpim	0.078	0.018	0.548
Total number of observations	252900
Number of reflections	33391	1767	1687
<I/σ(I)>	3.6
Completeness [%]	92.7	86.8	95
Redundancy	7.6	7.5	5.6
CC(1/2)		0.998	0.536

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