4UGU

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N'-(4-(((2S,4R)-4-(3-((C-thiophen-2-ylcarbonimidoyl)amino)phenoxy) pyrrolidin-2-yl)methoxy)phenyl)thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-19
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 2
Unit cell lengths	80.297, 95.013, 63.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.887 - 1.801
R-factor	0.1576
Rwork	0.156
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.010
RMSD bond angle	1.487
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.610	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.300
Number of reflections	45321
<I/σ(I)>	16.7	3.5
Completeness [%]	99.9	99.1
Redundancy	5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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