8DKO

Minimal PutA proline dehydrogenase domain (design #1) complexed with S-(-)-tetrahydro-2-furoic acid

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	2022-02-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	48.980, 54.232, 76.191
Unit cell angles	104.02, 100.50, 108.86

Refinement procedure

Resolution	47.940 - 1.800
R-factor	0.1826
Rwork	0.182
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x9a
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]	47.940	47.940	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.101	0.061	0.666
Rmeas	0.119	0.071	0.773
Rpim	0.062	0.036	0.392
Total number of observations	216976	1771	13292
Number of reflections	59009	466	3503
<I/σ(I)>	7.3	17.6	1.7
Completeness [%]	92.2	90.5	93.1
Redundancy	3.7	3.8	3.8
CC(1/2)	0.993	0.992	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M potassium thiocyanate and 25% (w/v) PEG MME 2000