4UGR

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(3-(((2S,4S)-4-((3-((C-thiophen-2-ylcarbonimidoyl)amino)phenyl) methoxy)pyrrolidin-2-yl)methoxymethyl)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	2013-03-30
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	80.340, 95.220, 63.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.984 - 2.090
R-factor	0.1647
Rwork	0.162
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.010
RMSD bond angle	1.390
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.980	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.070	0.230
Number of reflections	29082
<I/σ(I)>	9.8	3.5
Completeness [%]	99.1	98.4
Redundancy	3.8	3.8

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