6M60

Plumbagin in complex with CRM1#-Ran-RanBP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-01-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	105.590, 105.590, 305.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 2.170
R-factor	0.1825
Rwork	0.181
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hat
RMSD bond length	0.008
RMSD bond angle	1.438
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.720	31.720	2.230
High resolution limit [Å]	2.170	9.700	2.170
Rmerge	0.133	0.050	2.221
Rmeas	0.135	0.052	2.263
Rpim	0.027	0.011	0.432
Total number of observations	2328897	22978	182715
Number of reflections	92207	1181	6718
<I/σ(I)>	16	35.7	1.9
Completeness [%]	100.0	97	100
Redundancy	25.3	19.5	27.2
CC(1/2)	0.999	0.999	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.12 M Monosaccharides (20 mM D-Glucose; 20 mM D-Mannose; 20 mM D-Galactose; 20 mM L-Fucose; 20 mM D-Xylose; 20 mM N-Acetyl-D-Glucosamine), 0.1 M buffer system 1 pH 6.5 (sodium HEPES and MOPS), and 50 % Precipitant Mix 2 (40% v/v Ethylene glycol; 20 % w/v PEG 8000)