6UFP

Structure of proline utilization A with the FAD covalently modified by L-thiazolidine-2-carboxylate and three cysteines (Cys46, Cys470, Cys638) modified to S,S-(2-HYDROXYETHYL)THIOCYSTEINE

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	2018-08-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	101.424, 102.108, 126.690
Unit cell angles	90.00, 106.46, 90.00

Refinement procedure

Resolution	121.495 - 1.737
R-factor	0.1693
Rwork	0.168
R-free	0.19980
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5kf6
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (dev_3120)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.500	121.500	1.770
High resolution limit [Å]	1.737	9.510	1.740
Rmerge	0.042	0.020	1.216
Rmeas	0.049	0.023	1.431
Rpim	0.025	0.011	0.742
Total number of observations		6174	40513
Number of reflections	251763	1596	11559
<I/σ(I)>	15.1	55.1	1
Completeness [%]	98.9	97.2	92.3
Redundancy	3.7	3.9	3.5
CC(1/2)	0.999	0.999	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	286	20% PEG-3350, 0.2M ammonium sulfate, 0.1M MgCl2, 0.1M HEPES, 0.1M Na formate, 10mM NAD+, 50mM T2C