5TEM

Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,6 Pyridine 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	2014-02-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	80.639, 112.588, 62.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.560 - 2.200
R-factor	0.1925
Rwork	0.191
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1arz
RMSD bond length	0.014
RMSD bond angle	1.716
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]	65.560	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.112	0.055	0.493
Number of reflections	28190
<I/σ(I)>	6.2		2.1
Completeness [%]	95.4	89.1	95.7
Redundancy	4.7	4.4	4.6
CC(1/2)		0.998	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350