9C8A

Minimal PutA proline dehydrogenase domain (design #2) with the FAD N5 modified with propanal resulting from inactivation with N-allylglycine(replicate #1)

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	48.943, 55.099, 76.057
Unit cell angles	104.29, 100.38, 108.61

Refinement procedure

Resolution	49.360 - 1.540
R-factor	0.1697
Rwork	0.169
R-free	0.19190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.886
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.710	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.041	0.446
Rmeas	0.049	0.518
Rpim	0.026	0.263
Total number of observations	352759	17415
Number of reflections	96174	4596
<I/σ(I)>	15.2	2.5
Completeness [%]	92.7
Redundancy	3.7	3.8
CC(1/2)	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 - 0.2 M sodium formate and 19 - 24% (w/v) PEG 3350