6CWY

Crystal structure of SUMO E1 in complex with an allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	56.055, 116.046, 174.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.284 - 2.462
R-factor	0.1993
Rwork	0.197
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kyc
RMSD bond length	0.002
RMSD bond angle	0.474
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.088	0.037	0.880
Rmeas	0.098	0.041	0.986
Rpim	0.042	0.018	0.436
Total number of observations	216502
Number of reflections	41866	4450	4130
<I/σ(I)>	5.5
Completeness [%]	99.8	99.5	99.9
Redundancy	5.2	5.1	4.8
CC(1/2)		0.999	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	288	0.2 M ammonium sulfate, 0.1M Bis-Tris HCl pH 6.5, 20% PEG3350