3FPL

Chimera of alcohol dehydrogenase by exchange of the cofactor binding domain res 153-295 of C. beijerinckii ADH by T. brockii ADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	I 2 3
Unit cell lengths	129.477, 129.477, 129.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 1.900
R-factor	0.125
Rwork	0.122
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ped
RMSD bond length	0.016
RMSD bond angle	1.553
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.670	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.068	0.440
Number of reflections	28452
<I/σ(I)>	30.2	2.2
Completeness [%]	99.8	99.8
Redundancy	12	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6	298	Single crystals of apo-22(CTC) were obtained by the microbatch method under oil at 18 C, using the IMPAX 1-5 robot. The apo-22(CTC) (10mg/mL) was crystallized in a mixture containing 100mM ammonium acetate, 15% (w/v) PEG 4000, 25mM NaCl, 50mM DTT, 25mM ZnCl2 and 50mM tri-citrate dihydrate (pH sodium 5.6), Microbatch, temperature 298K