4IAH

Crystal Structure of BAY 60-2770 bound C139A H-NOX domain with S-nitrosylated conserved C122

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	122.573, 122.573, 122.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.690 - 2.800
R-factor	0.165
Rwork	0.163
R-free	0.21763
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o0c
RMSD bond length	0.003
RMSD bond angle	0.889
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]	86.700	2.930
High resolution limit [Å]	2.800	2.800
Number of reflections	14472
<I/σ(I)>	20.7
Completeness [%]	99.3	99.1
Redundancy	6.9

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