9IF6

Crystal structure of human SUMO E1 with large unit cell parameters in the P1 21 1 space group.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.88560
Spacegroup name	P 1 21 1
Unit cell lengths	101.942, 116.525, 106.604
Unit cell angles	90.00, 112.51, 90.00

Refinement procedure

Resolution	49.550 - 2.510
R-factor	0.2033
Rwork	0.201
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.464
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.550	2.600
High resolution limit [Å]	2.510	2.510
Number of reflections	77766	7561
<I/σ(I)>	12.5	1.3
Completeness [%]	99.2
Redundancy	3.5
CC(1/2)	0.999	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	25% PEG 3350, 0.8M ammonium acetate, 100mM MES pH 6.5, 10mM ATP, 10mM magnesium chloride, 10mM TCEP, 2.5% PEG 400, 1mM 118M.