8DKQ

Minimal PutA proline dehydrogenase domain (design #2) complexed with 2-(Furan-2-yl)acetic acid

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	2022-03-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	48.967, 55.291, 76.092
Unit cell angles	104.07, 100.37, 108.67

Refinement procedure

Resolution	49.580 - 1.720
R-factor	0.1679
Rwork	0.166
R-free	0.19560
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.840	70.840	1.750
High resolution limit [Å]	1.720	9.110	1.720
Rmerge	0.083	0.050	0.362
Rmeas	0.098	0.060	0.427
Rpim	0.052	0.033	0.223
Total number of observations	247327	1532	9214
Number of reflections	68874	447	2745
<I/σ(I)>	13.2	25.5	4.1
Completeness [%]	92.3	88	69.2
Redundancy	3.6	3.4	3.4
CC(1/2)	0.992	0.987	0.884

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