6PMW

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(4-(Aminomethyl)phenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.994, 111.776, 164.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.068 - 1.748
R-factor	0.204
Rwork	0.202
R-free	0.24470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.076
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	1.790
High resolution limit [Å]	1.748	1.750
Rmerge	0.086	4.885
Rpim	0.039	2.524
Number of reflections	97756	4439
<I/σ(I)>	10.2	0.3
Completeness [%]	99.5	92.8
Redundancy	5.8	4.4
CC(1/2)	0.999	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH