7MWT

Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with 1,1-Cyclobutanedicarboxylate

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	2020-08-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	72.803, 141.565, 144.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.780 - 2.190
R-factor	0.2251
Rwork	0.223
R-free	0.25740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3e2r
Data reduction software	XDS
Data scaling software	Aimless (3.3.22)
Phasing software	PHENIX
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.260	101.260	2.310
High resolution limit [Å]	2.190	6.930	2.190
Rmerge	0.110	0.038	2.344
Rmeas	0.139	0.047	2.764
Rpim	0.063	0.021	1.247
Total number of observations	183109	5995	26444
Number of reflections	38519	1335	5542
<I/σ(I)>	10.3	37.1	1
Completeness [%]	99.4	99.2	99.7
Redundancy	4.8	4.5	4.8
CC(1/2)	0.997	0.998	0.234

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	20-26% PEG 3350, 50-175 mM sodium citrate, soaked crystals with 50 mM cyclobutane-1,1-dicarboxylic acid