9C8C

Structure of proline utilization A with the FAD covalently-modified by propanal resulting from inactivation with N-allylglycine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	101.245, 102.309, 127.005
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	89.280 - 1.540
R-factor	0.1873
Rwork	0.186
R-free	0.20460
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.841
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.280	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.058	1.059
Rmeas	0.065	1.204
Rpim	0.030	0.561
Total number of observations		75851
Number of reflections	694589	17834
<I/σ(I)>	14.4	1.3
Completeness [%]	98.8
Redundancy	4.4	4.3
CC(1/2)	0.999	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	Reservoir solution contained 14-18% PEG 3350, 0.2 M ammonium sulfate, 0.1 M magnesium chloride, 0.1 M sodium formate, and 0.1 M HEPES pH 8.0. Crystal was soaked in 30 mM N-allylglycine