4NMD

Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA reduced with dithionite

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	2013-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979100
Spacegroup name	P 21 21 21
Unit cell lengths	95.173, 151.359, 175.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.094 - 1.979
R-factor	0.1669
Rwork	0.165
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmc
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.094	49.094	2.090
High resolution limit [Å]	1.979	6.260	1.980
Rmerge		0.017	0.605
Rmeas	0.086	0.022	0.748
Rpim	0.042	0.011	0.369
Total number of observations	651971	20370	94509
Number of reflections	172814
<I/σ(I)>	14.6	50.8	2.4
Completeness [%]	98.2	94.1	98.4
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	23% PEG400, 0.1 M MES, pH 5.8, N-terminal His Tag cleaved with TEV protease prior to crystallization, VAPOR DIFFUSION, SITTING DROP, temperature 298K