5TEJ

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

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	C 1 2 1
Unit cell lengths	127.059, 91.039, 125.922
Unit cell angles	90.00, 120.07, 90.00

Refinement procedure

Resolution	50.010 - 2.500
R-factor	0.1831
Rwork	0.182
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1arz
RMSD bond length	0.012
RMSD bond angle	1.639
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]	50.010	50.000	2.530
High resolution limit [Å]	2.490	6.750	2.490
Rmerge	0.113	0.061	0.464
Number of reflections	43079
<I/σ(I)>	7.7		2.8
Completeness [%]	100.0	99.7	99.5
Redundancy	4.2	4	3.5
CC(1/2)		0.996	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350