8DKP

Minimal PutA proline dehydrogenase domain (design #2) complexed with S-(-)-tetrahydro-2-furoic 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	48.839, 55.130, 75.947
Unit cell angles	103.99, 100.39, 108.46

Refinement procedure

Resolution	70.760 - 1.230
R-factor	0.1743
Rwork	0.174
R-free	0.18440
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]	70.760	70.760	1.250
High resolution limit [Å]	1.230	6.730	1.230
Rmerge	0.036	0.045	0.299
Rmeas	0.042	0.054	0.348
Rpim	0.022	0.028	0.177
Total number of observations	658243	4091	28193
Number of reflections	179731	1144	7512
<I/σ(I)>	18.5	41.9	3.6
Completeness [%]	88.2	92	74.4
Redundancy	3.7	3.6	3.8
CC(1/2)	0.998	0.993	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium formate and 20% (w/v) PEG 3350