4NMC

Crystal structure of oxidized proline utilization A (PutA) from Geobacter sulfurreducens PCA complexed with Zwittergent 3-12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-07
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	94.078, 157.207, 190.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.039 - 1.901
R-factor	0.1816
Rwork	0.180
R-free	0.21340
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.042
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]	47.039	47.039	2.000
High resolution limit [Å]	1.891	6.010	1.900
Rmerge		0.035	0.683
Rmeas	0.109	0.039	0.777
Rpim	0.046	0.016	0.366
Total number of observations	1166275	39177	134350
Number of reflections	220275
<I/σ(I)>	10.4	27.4	2
Completeness [%]	99.4	99.3	96.9
Redundancy	5.3	5.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	0.10-0.25 M potassium sodium tartrate, 20-25% w/v PEG3350, MICROBATCH, temperature 298K