2Q1W

Crystal structure of the Bordetella bronchiseptica enzyme WbmH in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 2
Unit cell lengths	93.673, 158.988, 68.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.190
R-factor	0.17866
Rwork	0.176
R-free	0.22679
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pzk
RMSD bond length	0.016
RMSD bond angle	1.513
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.250
High resolution limit [Å]	2.190	2.200
Rmerge	0.114	0.380
Number of reflections	49975
<I/σ(I)>	15.2	3.63
Completeness [%]	93.9	91.3
Redundancy	5.22	3.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, 10 % (v/v) isopropanol, 20 % (w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, 10 % (v/v) isopropanol, 20 % (w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, 10 % (v/v) isopropanol, 20 % (w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K