4NM9

Crystal structure of the resting state of proline utilization A (PutA) from Geobacter sulfurreducens PCA

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	2012-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 21 21 21
Unit cell lengths	95.246, 151.209, 175.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.052 - 1.898
R-factor	0.1641
Rwork	0.163
R-free	0.19240
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]	49.052	49.052	2.000
High resolution limit [Å]	1.898	6.000	1.898
Rmerge		0.023	0.536
Total number of observations		29249	129086
Number of reflections	197435
<I/σ(I)>	13	27.5	1.4
Completeness [%]	99.1	97.5	99.1
Redundancy	4.6	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	25-28% PEG550 MME, 0.05-0.15 M Bis-Tris, pH 6.3-6.5, 0.05 M calcium chloride, MICROBATCH, temperature 298K