5UX5

Structure of Proline Utilization A (PutA) from Corynebacterium freiburgense

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	CMOS
Collection date	2015-06-26
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	84.959, 116.360, 140.734
Unit cell angles	71.48, 89.68, 83.42

Refinement procedure

Resolution	63.290 - 2.700
R-factor	0.1854
Rwork	0.183
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qan
RMSD bond length	0.009
RMSD bond angle	1.029
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	BALBES
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.295	63.290	2.750
High resolution limit [Å]	2.700	14.790	2.700
Rmerge	0.058	0.016	0.488
Rmeas	0.082	0.023	0.689
Rpim	0.058	0.016	0.485
Number of reflections	137220
<I/σ(I)>	8.3
Completeness [%]	98.5	97.3	98
Redundancy	1.9	2	1.9
CC(1/2)	0.994	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	295	The reservoir contained three volumes of solution A and one volume of solution B. Solution A:0.2 M magnesium chloride hexahydrate, 0.1 M Bis-tris pH 6.5, 25% w/v polyethylene glycol 3,350 Solution B: 0.1 M HEPES pH 7.5, 10% w/v polyethylene glycol 6,000, 5% v/v (+/-)-2-Methyl-2, 4-pentanediol