4D3U

Structure of Bacillus subtilis Nitric Oxide Synthase H128S in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-30
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	80.930, 94.730, 62.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.417 - 1.981
R-factor	0.1683
Rwork	0.166
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.008
RMSD bond angle	1.324
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.650	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.040	1.300
Number of reflections	33624
<I/σ(I)>	20.1	1
Completeness [%]	99.2	99.2
Redundancy	5.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K