9C8B

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

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	48.892, 54.954, 76.092
Unit cell angles	104.16, 100.38, 108.65

Refinement procedure

Resolution	49.250 - 1.520
R-factor	0.1691
Rwork	0.168
R-free	0.19060
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.888
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]	49.250	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.044	0.589
Rmeas	0.052	0.685
Rpim	0.027	0.348
Total number of observations	365203	17932
Number of reflections	99633	4766
<I/σ(I)>	13.6	1.9
Completeness [%]	92.7
Redundancy	3.7	3.8
CC(1/2)	0.998	0.815

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