8OXW

Transglutaminase 3 in complex with DH patient-derived Fab DH63-B02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-31
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	81.505, 93.488, 90.644
Unit cell angles	90.00, 92.63, 90.00

Refinement procedure

Resolution	45.315 - 1.700
Rwork	0.172
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.733
Data reduction software	DIALS (2.2.10)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.020	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.059	1.024
Rmeas	0.083	1.436
Rpim	0.058	1.005
Number of reflections	146920	7313
<I/σ(I)>	7.1
Completeness [%]	98.7
Redundancy	3	2.9
CC(1/2)	0.995	0.359

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	0.1M HEPES-MOPS pH 7.1, 22% ethylene glycol, 11% PEG8000, 10 mM CaCl2, 10 mM MgCl2