4CAP

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)methyl))quinolin-2- 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	2013-07-29
Detector	DECTRIS PILATUS
Spacegroup name	P 21 21 21
Unit cell lengths	51.769, 110.827, 165.206
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.190 - 2.060
R-factor	0.18718
Rwork	0.185
R-free	0.23486
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.017
RMSD bond angle	2.323
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.170
High resolution limit [Å]	2.060	2.060
Rmerge	0.080
Number of reflections	57966
<I/σ(I)>	15.1	1.2
Completeness [%]	99.2	99.2
Redundancy	5.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350, 0.1M MES, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5MM GSH, 30UM SDS, pH 5.8