4UGT

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(3-((pyrrolidin-3-yloxy)methyl)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	2014-01-11
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	80.710, 94.800, 62.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.918 - 2.030
R-factor	0.1997
Rwork	0.198
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.003
RMSD bond angle	1.004
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.920	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.060	0.640
Number of reflections	31320
<I/σ(I)>	11.8	1.6
Completeness [%]	99.6	99.7
Redundancy	3.9	3.9

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