3RPZ

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

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	91.920, 91.920, 169.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.510
R-factor	0.135
Rwork	0.134
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kyh
RMSD bond length	0.019
RMSD bond angle	2.155
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
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.510
Rmerge	0.086
Number of reflections	57168
<I/σ(I)>	25.913
Completeness [%]	100.0
Redundancy	7.6

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