9OQ8

Crystal structure of selenomethionine-substituted cyclodehydratase RohQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97907
Spacegroup name	P 41 21 2
Unit cell lengths	75.299, 75.299, 333.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.740 - 2.380
R-factor	0.2244
Rwork	0.222
R-free	0.26470
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.370
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	AutoSol
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.880	2.420
High resolution limit [Å]	2.380	2.380
Rmerge	0.236	3.794
Rmeas	0.245	3.958
Rpim	0.065	1.118
Number of reflections	62573	1949
<I/σ(I)>	6.2	0.2
Completeness [%]	100.0	99.3
Redundancy	26	23.5
CC(1/2)	0.998	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	0.1 M NaOAc:HCl (pH 4.6), 2.25 M sodium formate