1QW5

Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	CCD
Collection date	2002-09-02
Detector	MARRESEARCH
Wavelength(s)	0.802
Spacegroup name	P 61 2 2
Unit cell lengths	214.561, 214.561, 117.391
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.700
R-factor	0.214
Rwork	0.211
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nod
RMSD bond length	0.009 *
RMSD bond angle	1.300 *
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	3.000
High resolution limit [Å]	2.700	2.700
Rmerge	0.074 *	0.377 *
Total number of observations	223915 *
Number of reflections	42993
<I/σ(I)>	15.4	4.2
Completeness [%]	97.5	95.8
Redundancy	5.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6 *	4 *	MES, sodium-malonate, EPPS, NaCl, glycerol, H4B, β-mercaptoethanol, W1400., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
10	1	reservoir		0.7 (M)
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	beta-octyl-glycoside	50 (mM)
8	1	drop	inhibitor	1-10 (mM)
9	1	reservoir	sodium-MES	100 (mM)	pH6.5