6PN9

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine

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	2018-07-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.195
Spacegroup name	P 21 21 21
Unit cell lengths	51.870, 111.690, 164.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.135 - 1.840
R-factor	0.2125
Rwork	0.210
R-free	0.25320
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.996
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.000	1.890
High resolution limit [Å]	1.840	1.840
Rmerge	0.124	3.388
Rpim	0.089	2.446
Number of reflections	83551	4509
<I/σ(I)>	5.2	0.4
Completeness [%]	99.8	100
Redundancy	5.3	5.5
CC(1/2)	0.996	0.568

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