30ZT

PurH inhibited by PMSF

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	2025-05-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.05965
Spacegroup name	P 21 21 21
Unit cell lengths	36.213, 76.054, 82.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.820 - 1.125
R-factor	0.1468
Rwork	0.146
R-free	0.16970
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	0.940
Data reduction software	DIALS (3.23.0-g7aff524e7-release)
Data scaling software	DIALS (3.23.0-g7aff524e7-release)
Phasing software	SHELXCD
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.820	55.890	1.140
High resolution limit [Å]	1.125	3.050	1.125
Rmerge	0.103	0.042	1.238
Rmeas	0.106	0.043	1.308
Rpim	0.021	0.008	0.407
Number of reflections	86578	4680	3966
<I/σ(I)>	15.3	73.6	0.7
Completeness [%]	99.6	100	93.23
Redundancy	23.4	25	9.6
CC(1/2)	0.999	1.000	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% (w/v) PEG 3350, 100 mM Glycine pH 9, 7 mM PMSF