3RQ2

Crystal Structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Bacillus subtilis co-crystallized with ATP/Mg2+ and soaked with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97918
Spacegroup name	I 4 2 2
Unit cell lengths	91.930, 91.930, 169.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.154
Rwork	0.153
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kyh
RMSD bond length	0.018
RMSD bond angle	1.757
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000 (MOLREP)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.083	0.896
Number of reflections	33796
<I/σ(I)>	45.786	1.895
Completeness [%]	100.0	99.9
Redundancy	13.4	11.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.005 M ATP, 0.18 M Magnesium Cloride, 13.5%(v/v) PEG 400, 10%(v/v) Glycerol, 0.09 M HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K