4TKM

Crystal structure of NADH-dependent reductase A1-R' complexed with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	87.898, 87.898, 139.821
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.450 - 2.670
R-factor	0.19916
Rwork	0.195
R-free	0.27801
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3afm
RMSD bond length	0.010
RMSD bond angle	1.412
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.500	2.770
High resolution limit [Å]	2.670	2.670
Rmerge	0.074	0.306
Number of reflections	18404
<I/σ(I)>	43.4	9
Completeness [%]	100.0	99.9
Redundancy	11.9	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG 400, Ammonium sulphate, 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, NAD