8W0K

Minimal PutA proline dehydrogenase domain (design #2) complexed with 1-hydroxyethane-1-sulfonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	48.872, 55.060, 76.077
Unit cell angles	104.18, 100.25, 108.26

Refinement procedure

Resolution	49.500 - 1.420
R-factor	0.1716
Rwork	0.171
R-free	0.19280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.043	0.520
Rmeas	0.050	0.604
Rpim	0.026	0.307
Total number of observations		14268
Number of reflections	226093	3812
<I/σ(I)>	14.6	1.9
Completeness [%]	88.7
Redundancy	3.7	3.7
CC(1/2)	0.998	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 0.2 M sodium formate and 20% (w/v) PEG 3350. Enzyme solution contained 20 mM 1-hydroxyethane-1-sulfonate. Crystal was soaked in cryobuffer containing 20% PEG 200 and 20 mM 1-hydroxyethane-1-sulfonate