7B51

Crystal structure of human CRM1 covalently modified by 2-mercaptoethanol at Cys528

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	I 2 2 2
Unit cell lengths	121.111, 150.591, 231.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	126.310 - 2.580
R-factor	0.216
Rwork	0.214
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tvo
RMSD bond length	0.008
RMSD bond angle	1.605
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	126.310	126.310	2.740
High resolution limit [Å]	2.580	7.730	2.580
Rmerge	0.077	0.040	0.648
Rmeas	0.083	0.043	0.712
Total number of observations	519292
Number of reflections	65209	2670	9016
<I/σ(I)>	16.6	43.13	1.95
Completeness [%]	97.5	99.7	84.3
Redundancy	7.964	7.564	5.357
CC(1/2)	0.999	0.999	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277.15	0.02M sodium L-glutamate, 0.02M DL-alanine, 0.02M glycine, 0.02M DL-lysine HCl, 0.02 M DL-serine, 10%w/v PEG 8000, 20% v/v ethylene glycol, 0.1M bicine /Trizma base pH 8.5