3DES

Crystal structure of dipeptide epimerase from Thermotoga maritima complexed with L-Ala-L-Phe dipeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	P 61 2 2
Unit cell lengths	191.672, 191.672, 283.085
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.920 - 2.300
R-factor	0.213
Rwork	0.213
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3der
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.300
Rmerge	0.057
Number of reflections	135031
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	3.0 M Sodium chloride, 0.1 M Sodium acetate trihydrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K