8OXV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8731
Spacegroup name	P 1 21 1
Unit cell lengths	81.659, 94.040, 91.143
Unit cell angles	90.00, 93.46, 90.00

Refinement procedure

Resolution	41.806 - 1.800
Rwork	0.185
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.712
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]	41.806	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.096	1.167
Rmeas	0.122	1.513
Rpim	0.074	0.952
Number of reflections	127215	6308
<I/σ(I)>	6.7
Completeness [%]	99.9
Redundancy	4.5	3.9
CC(1/2)	0.987	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	0.1M HEPES-MOPS pH7.1, 15% ethylene glycol, 7.5% PEG8000, 6 mM CaCl2, 6 mM MgCl2. 20% Ethylene glycol in the cryo solution.