2OOR

Structure of transhydrogenase (dI.NAD+)2(dIII.H2NADPH)1 asymmetric complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Detector technology	CCD
Collection date	2004-07-28
Detector	MAR CCD 130 mm
Wavelength(s)	0.93300
Spacegroup name	P 21 21 21
Unit cell lengths	72.194, 74.451, 204.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.600 - 2.320
R-factor	0.249
Rwork	0.247
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u2d
RMSD bond length	0.009
RMSD bond angle	1.337
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.629	68.040	2.450
High resolution limit [Å]	2.320	7.340	2.320
Rmerge	0.053	0.038	0.317
Total number of observations		6999	17038
Number of reflections	44362
<I/σ(I)>	8.7	13.5	2.3
Completeness [%]	91.4	99	69
Redundancy	4.2	4.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100mM Mes, 16% PEG 4K, 10% glycerol, 50mM ammonium sulphate , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K