3RQH

Crystal Structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Bacillus subtilis in complex with P1,P6-Di(adenosine-5') hexaphosphate

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	91.750, 91.750, 169.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.155
Rwork	0.154
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kyh
RMSD bond length	0.020
RMSD bond angle	1.746
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	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.064	0.807
Number of reflections	36814
<I/σ(I)>	40.75	2.5
Completeness [%]	100.0	100
Redundancy	13.6	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.18 M Magnesium Cloride, 19%(v/v) PEG 400, 10%(v/v) Glycerol, 0.09 M HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K