4QUK

Crystal Structure of Cinnamyl-Alcohol Dehydrogenase 2 Mutant K169A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2012-08-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	37.797, 76.565, 106.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.560 - 1.900
R-factor	0.185
Rwork	0.185
R-free	0.22500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4qtz
RMSD bond length	0.004
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.560	2.020
High resolution limit [Å]	1.900	1.900
Rmerge	0.039	0.130
Number of reflections	24741
<I/σ(I)>	42.2	10.2
Completeness [%]	98.6	88.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	25% PEG3350, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, temperature 277K