6BSN

Structure of proline utilization A (PutA) with proline bound in remote sites

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	2011-12-05
Detector	NOIR-1
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	166.757, 194.210, 108.738
Unit cell angles	90.00, 121.39, 90.00

Refinement procedure

Resolution	47.019 - 2.150
R-factor	0.2102
Rwork	0.209
R-free	0.23900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3haz
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.020	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.089	0.787
Rmeas	0.105	0.975
Rpim	0.054	0.563
Number of reflections	311518	7418
<I/σ(I)>	8.7
Completeness [%]	99.5	94.1
Redundancy	3.7	2.9
CC(1/2)	0.996	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	2 M ammonium sulfate and 0.1 M Tris