7SQN

Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with (2S)-oxetane-2-carboxylic 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	2021-07-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	72.854, 140.984, 145.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.720 - 2.250
R-factor	0.2099
Rwork	0.208
R-free	0.24270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7mwu
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.720	64.720	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.114	0.088	1.315
Rmeas	0.126	0.098	1.451
Rpim	0.053	0.041	0.600
Total number of observations	191098	3111	18009
Number of reflections	35985	628	3268
<I/σ(I)>	6.3	17	1
Completeness [%]	99.8	99.2	99.9
Redundancy	5.3	5	5.5
CC(1/2)	0.993	0.987	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100 mM sodium citrate pH 5.6, 5.75, 5.9 or 6.0 and 18-28% PEG 3000