4IAE

Crystal structure of BAY 60-2770 bound to nostoc H-NOX domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 21 3
Unit cell lengths	121.913, 121.913, 121.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.200 - 2.050
R-factor	0.16494
Rwork	0.163
R-free	0.19526
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o09
RMSD bond length	0.010
RMSD bond angle	1.563
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.200	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	36251
<I/σ(I)>	19.2
Completeness [%]	97.2	95.1
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	1.8M sodium malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K