4CAQ

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Chlorophenethylamino)ethyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-19
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	52.068, 111.347, 165.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.420 - 1.950
R-factor	0.18767
Rwork	0.186
R-free	0.22777
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.011
RMSD bond angle	1.449
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.080
Number of reflections	69050
<I/σ(I)>	20	1.2
Completeness [%]	97.4	97.6
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350, 0.1 MES PH5.8, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5MM GSH, 30UM SD