3KRU

Crystal Structure of the Thermostable Old Yellow Enzyme from Thermoanaerobacter pseudethanolicus E39

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	86.925, 97.376, 94.388
Unit cell angles	90.00, 92.34, 90.00

Refinement procedure

Resolution	64.820 - 1.600
R-factor	0.153
Rwork	0.152
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.295
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.491	65.230	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.064	0.034	0.351
Total number of observations		18783	84027
Number of reflections	204058
<I/σ(I)>	11.7	16.9	2.1
Completeness [%]	98.9	95	99.9
Redundancy	2.8	3	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	298	0.1M Na acetate, 0.1M CaCl2, 20% isopropanol, 12% ethylene glycol, pH 4.6, vapor diffusion, temperature 298K