5VUK

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.790, 111.410, 164.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.757 - 1.950
R-factor	0.1909
Rwork	0.188
R-free	0.24070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.202
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.132	1.906
Rpim	0.102	1.460
Number of reflections	69835	4438
<I/σ(I)>	4.7	0.5
Completeness [%]	99.5	99.7
Redundancy	4.6	4.7
CC(1/2)	0.982	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH