4O0H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4GDV	PDB entry 4GDV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.2-2.5 M sodium Malonate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.28

Symmetry
Space Group	P 65

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	IMAGE PLATE	RIGAKU RAXIS IV++		2012-05-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	1.97	30	91.9	0.097	9.16	3.36	38615	38615

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.97	2.09	80.5		0.435	2.05	3.07

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	PDB entry 4GDV	1.97	29.83	35707	35716	1794	89.37	0.16881	0.16565	0.23139	RANDOM	26.228

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]
-7.9			-7.9		15.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.503
r_dihedral_angle_3_deg	18.5
r_dihedral_angle_4_deg	17.275
r_dihedral_angle_1_deg	7.951
r_long_range_B_refined	3.34
r_long_range_B_other	3.291
r_mcangle_other	2.076
r_mcangle_it	2.048
r_scangle_other	2.005
r_angle_refined_deg	1.655

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.503
r_dihedral_angle_3_deg	18.5
r_dihedral_angle_4_deg	17.275
r_dihedral_angle_1_deg	7.951
r_long_range_B_refined	3.34
r_long_range_B_other	3.291
r_mcangle_other	2.076
r_mcangle_it	2.048
r_scangle_other	2.005
r_angle_refined_deg	1.655
r_scbond_it	1.524
r_mcbond_other	1.478
r_scbond_other	1.459
r_mcbond_it	1.376
r_chiral_restr	0.103
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d
r_angle_other_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded