3RRJ

Crystal structure of tm0922, a fusion of a domain of unknown function and ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Thermotoga maritima in complex with P1,P5-Di(adenosine-5') pentaphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 4 2 2
Unit cell lengths	121.947, 121.947, 155.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.169
Rwork	0.166
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ax3
RMSD bond length	0.018
RMSD bond angle	1.641
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	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.075	0.649
Number of reflections	174277
<I/σ(I)>	26.659	2.312
Completeness [%]	97.6	95.6
Redundancy	8.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M Na Cacodylate, 1.6 M Na Citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K