8RMY

Transglutaminase 3 in complex with inhibitor Z-don and DH patient-derived Fab DH63-A02

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	2023-01-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	I 1 2 1
Unit cell lengths	94.184, 260.191, 139.024
Unit cell angles	90.00, 95.10, 90.00

Refinement procedure

Resolution	69.200 - 2.900
Rwork	0.195
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.012
Data reduction software	DIALS (3.12.1)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.200	2.960
High resolution limit [Å]	2.900	2.900
Rmerge	0.122	1.857
Rmeas	0.153	2.345
Rpim	0.090	1.410
Number of reflections	73407	4520
<I/σ(I)>	5.9	0.6
Completeness [%]	99.9	99.9
Redundancy	5.5	5.3
CC(1/2)	0.983	0.185

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.15 M phosphate-citrate pH 5.0, 40% ethanol and 5% PEG 400