1PTJ

Crystal structure analysis of the DI and DIII complex of transhydrogenase with a thio-nicotinamide nucleotide analogue

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
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	72.089, 74.698, 205.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 2.610
Rwork	0.234
R-free	0.28710 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzz
RMSD bond length	0.007
RMSD bond angle	1.387
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.260	2.750
High resolution limit [Å]	2.610	2.610
Rmerge	0.061 *	0.339 *
Total number of observations	162328 *
Number of reflections	33781 *	4856 *
<I/σ(I)>	6.1	2
Completeness [%]	98.4	98.4
Redundancy	4.8 *	4.8 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5		Cotton, N.P., (2001) Structure, 9, 165. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MES	100 (mM)
2	1	reservoir	PEG8000	14-17 (%)
3	1	reservoir	ammonium sulfate	100-200 (mM)