2FBZ

Heme-No complex in a bacterial Nitric Oxide Synthase

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	298	5-10% PEG8K, NOC-12, Potassium Acetate, pH 6.5, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.87

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 79.995	�� = 90
b = 93.503	�� = 90
c = 62.769	�� = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU		2004-07-21	M	SINGLE WAVELENGTH
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	0.93	NSLS	X25
2	SYNCHROTRON	CHESS BEAMLINE F1	0.92	CHESS	F1
3	SYNCHROTRON	CHESS BEAMLINE F1	0.92	CHESS	F1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.9	30	99			36005	35595	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.9		93.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.1	20	25095	1275	100	0.23235	0.23144	0.2503	RANDOM	34.754

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]
-2.67			-1.39		4.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.471
r_dihedral_angle_4_deg	18.969
r_dihedral_angle_3_deg	12.515
r_scangle_it	6.132
r_scbond_it	4.152
r_mcangle_it	2.655
r_angle_refined_deg	2.136
r_mcbond_it	1.812
r_dihedral_angle_1_deg	1.542
r_symmetry_hbond_refined	0.706

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.471
r_dihedral_angle_4_deg	18.969
r_dihedral_angle_3_deg	12.515
r_scangle_it	6.132
r_scbond_it	4.152
r_mcangle_it	2.655
r_angle_refined_deg	2.136
r_mcbond_it	1.812
r_dihedral_angle_1_deg	1.542
r_symmetry_hbond_refined	0.706
r_symmetry_vdw_refined	0.508
r_nbtor_refined	0.317
r_nbd_refined	0.294
r_xyhbond_nbd_refined	0.243
r_chiral_restr	0.184
r_metal_ion_refined	0.129
r_bond_refined_d	0.02
r_gen_planes_refined	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2933
Nucleic Acid Atoms
Solvent Atoms	298
Heterogen Atoms	75

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
CNS	phasing

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.