7MWV

Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with cyclopropanecarboxylic 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	2021-04-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	72.991, 141.738, 146.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.150 - 1.690
R-factor	0.214
Rwork	0.213
R-free	0.24050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3e2r
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.150	73.150	1.720
High resolution limit [Å]	1.690	9.080	1.690
Rmerge	0.119	0.027	2.989
Rmeas	0.127	0.029	3.218
Rpim	0.045	0.011	1.170
Total number of observations	639699	4004	29360
Number of reflections	85319	621	4112
<I/σ(I)>	15.2	62.8	0.6
Completeness [%]	99.7	99.6	94.6
Redundancy	7.5	6.4	7.1
CC(1/2)	0.999	0.999	0.200

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18-28% PEG 3000, 100 mM sodium citrate, soaked crystals with 50 mM cyclopropanecarboxylic acid