9C5W

Crystal structure of cyclodehydratase RohQ in complex with imidazole

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)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	75.427, 75.427, 331.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.360 - 2.100
R-factor	0.1737
Rwork	0.172
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.360	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.159	1.188
Rmeas	0.165	1.234
Rpim	0.044	0.332
Number of reflections	57316	4364
<I/σ(I)>	13.1	3.1
Completeness [%]	100.0	99.9
Redundancy	26.1	25.9
CC(1/2)	0.999	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M NaOAc:HCl (pH 4.6), 1.5 M sodium formate, 15% (w/v) PEG3350