4NME

Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine

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	CCD
Collection date	2012-07-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	95.235, 151.177, 175.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.590 - 2.088
R-factor	0.1711
Rwork	0.169
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmc
RMSD bond length	0.007
RMSD bond angle	1.029
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	175.180	175.180	2.200
High resolution limit [Å]	2.088	6.600	2.088
Rmerge		0.024	0.531
Total number of observations		21599	90118
Number of reflections	149802
<I/σ(I)>	12.5	26.5	1.4
Completeness [%]	99.7	99.5	98.6
Redundancy	4.4	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	25-33% PEG550 MME, 0.05-0.2 M Bis-Tris, pH 6.4 - 6.5, 0.05 mM calcium chloride, MICROBATCH, temperature 298K