6DXP

The crystal structure of an FMN-dependent NADH-azoreductase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	133.668, 97.323, 77.534
Unit cell angles	90.00, 90.71, 90.00

Refinement procedure

Resolution	20.000 - 2.478
R-factor	0.2396
Rwork	0.237
R-free	0.28490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v4b
RMSD bond length	0.010
RMSD bond angle	1.589
Data reduction software	MOSFLM
Data scaling software	SCALA (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.170	29.170	2.610
High resolution limit [Å]	2.478	7.840	2.480
Rmerge	0.100	0.029	0.642
Rmeas	0.117	0.034	0.777
Rpim	0.060	0.018	0.432
Number of reflections	34876	1136	4695
<I/σ(I)>	5.6
Completeness [%]	98.6	97.2	91.5
Redundancy	3.7	3.6	3.1
CC(1/2)	0.996	0.998	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	291	0.1M MES pH 6.0, 25% PEG 8000, 0.2M calcium acetate