30SM

Crystal structure of a omega-Hydroxyacid Iron-containing Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 63
Unit cell lengths	116.660, 116.660, 120.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.850 - 1.730
R-factor	0.1766
Rwork	0.176
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.873
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.850	1.830
High resolution limit [Å]	1.730	1.730
Rmeas	0.225	2.349
Number of reflections	190957	30832
<I/σ(I)>	11.12	1.31
Completeness [%]	100.0	100
Redundancy	10.4	10.4
CC(1/2)	0.997	0.248

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.08 M MgSO4, 0.02 M NaCl, 0.02 M MES, 10 % (w/v) PEG 1450, pH 6