6VZ9

Structure of proline utilization A with the FAD covalently modified by L-thiazolidine-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2020-02-11
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	100.961, 102.104, 126.379
Unit cell angles	90.00, 106.35, 90.00

Refinement procedure

Resolution	48.440 - 1.520
R-factor	0.181
Rwork	0.180
R-free	0.20700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5kf6
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.440	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.077	1.377
Rmeas	0.091	1.663
Rpim	0.048	0.916
Total number of observations	1321174	53582
Number of reflections	708036	17048
<I/σ(I)>	10.9	0.7
Completeness [%]	99.1	91.5
Redundancy	3.5	3.1
CC(1/2)	0.998	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	286	20% PEG-3350, 0.2M AMMONIUM SULFATE, REMARK 280 0.1M MGCL2, 0.1M HEPES, 0.1M NA FORMATE, 10MM NAD+, 50MM thiazolidine-2-carboxylate, PH 8.0