4V3V

Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine

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	2013-12-01
Detector	DECTRIS PILATUS
Spacegroup name	P 21 21 21
Unit cell lengths	51.746, 110.698, 164.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.990 - 2.060
R-factor	0.2094
Rwork	0.207
R-free	0.26269
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.927
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.060	2.060
Rmerge	0.110	1.500
Number of reflections	58407
<I/σ(I)>	11	1.3
Completeness [%]	99.2	98.4
Redundancy	5.8	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350 0.1M MES 10% ETHYLENE GLYCOL 140-200 MM AMMONIUM ACETATE 5 MM GSH 35UM SDS, pH 5.8