7MWU

Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with cyclobutanecarboxylic 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	73.083, 141.818, 146.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.910 - 1.690
R-factor	0.2086
Rwork	0.207
R-free	0.23410
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.940	101.940	1.710
High resolution limit [Å]	1.680	9.070	1.680
Rmerge	0.076	0.025	2.843
Rmeas	0.082	0.027	3.105
Rpim	0.030	0.010	1.224
Total number of observations	631755	4247	23468
Number of reflections	85566	629	3890
<I/σ(I)>	15	57.1	0.6
Completeness [%]	99.4	99.7	88.8
Redundancy	7.4	6.8	6
CC(1/2)	0.998	0.999	0.333

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 100 mM cyclobutanecarboxylic acid