1QWC

Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	C 2 2 21
Unit cell lengths	44.784, 108.779, 164.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.300
R-factor	0.195
Rwork	0.193
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009 *
RMSD bond angle	1.400 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.093 *	0.373 *
Total number of observations	125740 *
Number of reflections	17658
<I/σ(I)>	15.8	5.1
Completeness [%]	96.2	93.1
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6 *	4 *	HEPES, DTT, PEG3350, EPPS, NaCl, glycerol, H4B, β-mercaptoethanol, W1400., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
10	1	reservoir	calcium acetate	130 (mM)
11	1	reservoir	spermine tetrahydrochloride	30 (mM)
12	1	reservoir	PEG3350	20 (%(w/v))
2	1	drop	sodium EPPS	40 (mM)	pH7.6
3	1	drop		150 (mM)
4	1	drop	glycerol	5 (%)
5	1	drop		4000 (nM)
6	1	drop	beta-mercaptoethanol	2 (mM)
7	1	drop	inhibitor	1-10 (mM)
8	1	reservoir	sodium HEPES	100 (mM)	pH7.0
9	1	reservoir	dithiothreitol	5 (mM)