4DIO

The crystal structure of transhydrogenase from Sinorhizobium meliloti

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	65.777, 69.670, 138.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.095 - 2.600
R-factor	0.2348
Rwork	0.232
R-free	0.28660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ptj
RMSD bond length	0.005
RMSD bond angle	0.911
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.116	0.717
Number of reflections	25304
<I/σ(I)>	14.1	2.2
Completeness [%]	99.6	99.9
Redundancy	9.3	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M BIS-Tris pH 6.5, 28% w/v PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 291K