4K8G

Crystal structure of D-Mannonate dehydratase from Novosphingobium aromaticivorans mutant (V161A, R163A, K165G, L166A, Y167G, Y168A, E169G)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2003-01-01
Detector	RAYONIX MX-325
Wavelength(s)	0.97857
Spacegroup name	I 4 2 2
Unit cell lengths	125.770, 125.770, 119.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.900 - 1.250
R-factor	0.1413
Rwork	0.141
R-free	0.14820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.138
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.900	29.900	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.093	0.044	0.766
Number of reflections	131204	1624	9612
<I/σ(I)>	18.84	45.48	3.84
Completeness [%]	100.0	99	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Mother liqueur contained 28% PEG 400, 100 mM HEPES, NaOH, 200 mM Calcium chloride. Protein solution was at 20 mg/mL, 100 mM NaCl, 50 mM Tris, pH 7.5, vapor diffusion, sitting drop, temperature 277K