5KF7

Structure of proline utilization A from Sinorhizobium meliloti complexed with L-tetrahydrofuroic acid and NAD+ in space group P3121

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	2014-10-20
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	128.843, 128.843, 150.514
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.392 - 1.900
R-factor	0.1756
Rwork	0.174
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tj1 3haz
RMSD bond length	0.006
RMSD bond angle	0.839
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.400	62.390	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.113	0.024	1.305
Number of reflections	113632
<I/σ(I)>	15.5
Completeness [%]	99.9	98.8	97.3
Redundancy	8.6	7.9	7.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	295	0.1 M Hepes at pH 7.8, 0.2 M ammonium sulfate, 0.1 M sodium formate, 0.1 M MgCl2, and 22% (w/v) PEG 3350