4IAH

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

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2O0C	PDB ENTRY 2O0C

Crystallization

Crystalization Experiments
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

Crystal Properties
Matthews coefficient	Solvent content
3.76	67.32

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 122.573	�� = 90
b = 122.573	�� = 90
c = 122.573	�� = 90

Symmetry
Space Group	P 21 3

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU SATURN 944+	mirrors	2011-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.8	86.7	99.25	0.069	20.7	6.9	14582	14472	1	1	29.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.93	99.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2O0C	2.8	86.69	2.3	14582	14472	807	99.25	0.1657	0.165	0.1628	0.21763	RANDOM	29.702

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.68
r_dihedral_angle_4_deg	11.844
r_dihedral_angle_3_deg	10.399
r_dihedral_angle_1_deg	2.122
r_angle_refined_deg	0.889
r_angle_other_deg	0.601
r_scangle_it	0.512
r_mcangle_it	0.324
r_scbond_it	0.286
r_mcbond_it	0.173

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.68
r_dihedral_angle_4_deg	11.844
r_dihedral_angle_3_deg	10.399
r_dihedral_angle_1_deg	2.122
r_angle_refined_deg	0.889
r_angle_other_deg	0.601
r_scangle_it	0.512
r_mcangle_it	0.324
r_scbond_it	0.286
r_mcbond_it	0.173
r_chiral_restr	0.062
r_mcbond_other	0.014
r_gen_planes_refined	0.011
r_bond_refined_d	0.003
r_gen_planes_other	0.001
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2866
Nucleic Acid Atoms
Solvent Atoms	35
Heterogen Atoms	104

Software

Software
Software Name	Purpose
HKL-2000	data collection
MOLREP	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.