5TEN

Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH with Intact Polyhistidine Tag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	68.439, 117.545, 131.524
Unit cell angles	90.00, 92.19, 90.00

Refinement procedure

Resolution	50.000 - 2.450
R-factor	0.2243
Rwork	0.223
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1arz
RMSD bond length	0.018
RMSD bond angle	1.864
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.131	0.051	0.723
Number of reflections	74404
<I/σ(I)>	6.1		2.1
Completeness [%]	96.9	95.9	96.5
Redundancy	3.1	3.1	3
CC(1/2)		0.995	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM HEPES pH 7, 1.26 M Ammonium Sulfate