5KF6

Structure of proline utilization A from Sinorhizobium meliloti complexed with L-tetrahydrofuroic acid and NAD+ in space group P21

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	2014-03-21
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	101.400, 102.332, 125.909
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	51.376 - 1.700
R-factor	0.192
Rwork	0.190
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tj1 3haz
RMSD bond length	0.007
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.350	60.350	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.066	0.029	0.460
Number of reflections	265575
<I/σ(I)>	13.3
Completeness [%]	98.3	81.2	90.3
Redundancy	3.6	3.2	2.7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Hepes at pH 7.5, 0.1 M ammonium sulfate, 0.1 M lithium sulfate monohydrate, 50 mM MgCl2, and 25% (w/v) PEG 3350