4UGV

Structure of Y357F Bacillus subtilis Nitric Oxide Synthase in complex with Arginine and 5,6,7,8-TETRAHYDROBIOPTERIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-18
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.650, 94.420, 61.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.543 - 1.985
R-factor	0.1796
Rwork	0.177
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.005
RMSD bond angle	1.032
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.540	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.140	0.700
Number of reflections	33503
<I/σ(I)>	8.3	1.4
Completeness [%]	100.0	99.5
Redundancy	5.2	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