9THY

ReAIV structure containing an acrylamide adduct at Cys183 and an orthoborate ester at Ser47

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	2024-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	61.415, 80.453, 142.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.070 - 1.400
R-factor	0.137
Rwork	0.137
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.792
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2-5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	1.510
High resolution limit [Å]	1.390	1.390
Number of reflections	105422	5272
<I/σ(I)>	11.4	1.3
Completeness [%]	95.0
Redundancy	11.4
CC(1/2)	0.998	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	292	100 mM bicine buffer, 200 mM MgCl 2 , 25% PEG 8000, 0.5% DDM