3W78

Crystal Structure of azoreductase AzrC in complex with NAD(P)-inhibitor Cibacron Blue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-17
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	146.370, 146.370, 116.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.620
R-factor	0.255
Rwork	0.253
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7a
RMSD bond length	0.005
RMSD bond angle	1.027
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	47.911	2.780
High resolution limit [Å]	2.620	7.780	2.620
Rmerge	0.078	0.024	0.636
Rmeas		0.025	0.679
Number of reflections	43062	1736	6731
<I/σ(I)>	23.81	69.24	3.34
Completeness [%]	99.3	97.3	97.4
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	PEG 600, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K